Results for:
chemical Classification: thiazoles

1,2-benzothiazole

Compound Details

Synonymous names
1,2-BENZISOTHIAZOLE
Benzo[d]isothiazole
272-16-2
1,2-benzothiazole
benzisothiazole
271-61-4
9-THIA-8-AZABICYCLO[4.3.0]NONA-1,3,5,7-TETRAENE
CCRIS 6347
benzisothiazoline
Benzisothiazole-1,2
1,2-benzisothiazolin
1-Thia-2-azaindene
SCHEMBL22858
SCHEMBL2216418
DTXSID7074290
MFCD00270827
AKOS006273079
BS-50812
CS-0155958
D83233
F9994-0101
Microorganism:

Yes

IUPAC name1,2-benzothiazole
SMILESC1=CC=C2C(=C1)C=NS2
InchiInChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
FormulaC7H5NS
PubChem ID9225
Molweight135.19
LogP2.3
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationthiazoles sulfur compounds nitrogen compounds benzenoids heterocyclic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus SubtilisZhang et al. 2021
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


1,3-thiazole

Mass-Spectra

Compound Details

Synonymous names
THIAZOLE
288-47-1
1,3-Thiazole
FEMA No. 3615
320RCW8PEF
CHEBI:43732
thiazol
Thiazoles
tz
CCRIS 3205
EINECS 206-021-3
UNII-320RCW8PEF
BRN 0103852
a thiazole
racemic thiazole
Thiazole-
Thiazole, 99%
5H-1,3-thiazole
1,3-Thiazole #
Thiazole, >=99%
THIAZOLE [FHFI]
THIAZOLE [MI]
4-27-00-00960 (Beilstein Handbook Reference)
CHEMBL15605
DTXSID2059776
FEMA 3615
AMY5749
BCP27450
BBL027512
MFCD00005315
STL372725
AKOS005146301
CS-W001237
MCULE-2839580990
LOM
CB7853436
DB-000360
NS00014391
T0185
EN300-22312
A819630
InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3
Q413426
Q-100366
Microorganism:

Yes

IUPAC name1,3-thiazole
SMILESC1=CSC=N1
InchiInChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
FormulaC3H3NS
PubChem ID9256
Molweight85.13
LogP0.4
Atoms5
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationheterocyclic compounds thiazoles sulfur compounds aromatic compounds nitrogen compounds
CHEBI-ID43732
Supernatural-IDSN0100007

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella PneumoniaeNARees et al. 2017
ProkaryotaPseudomonas Fluorescens0Medicago spp. plant rhizospheresHernández-León et al. 2015
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella PneumoniaeLBSPME / GCxGC-TOFMSno
ProkaryotaPseudomonas FluorescensNutrient AgarSPME-GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno


4-ethyl-5-methyl-1,3-thiazole

Mass-Spectra

Compound Details

Synonymous names
4-ETHYL-5-METHYLTHIAZOLE
52414-91-2
Thiazole, 4-ethyl-5-methyl-
4-Ethyl-5-methyl-1,3-thiazole
Y1VY10Q33P
UNII-Y1VY10Q33P
EINECS 257-904-5
4-Ethyl-5-methylthiazol
4-ethyl-5-methyl thiazole
SCHEMBL5536598
5-METHYL-4-ETHYLTHIAZOLE
DTXSID90866258
CHEBI:178617
QCIOXFPPEGZRFY-UHFFFAOYSA-N
4-Ethyl-5-methyl-1,3-thiazole #
AKOS006271815
DA-39425
NS00055509
Q27294154
Microorganism:

No

IUPAC name4-ethyl-5-methyl-1,3-thiazole
SMILESCCC1=C(SC=N1)C
InchiInChI=1S/C6H9NS/c1-3-6-5(2)8-4-7-6/h4H,3H2,1-2H3
FormulaC6H9NS
PubChem ID521384
Molweight127.21
LogP2.2
Atoms8
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds thiazoles nitrogen compounds aromatic compounds heterocyclic compounds
CHEBI-ID178617
Supernatural-IDSN0301540

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Borchiiyes


2-methyl-1,3-thiazole

Compound Details

Synonymous names
2-Methylthiazole
3581-87-1
2-Methyl-1,3-thiazole
Thiazole, 2-methyl-
2-Methyl thiazole
2-methyl-thiazole
7G081N1ERP
MFCD00053144
Thiazole, methyl-
methylthiazol
UNII-7G081N1ERP
EINECS 222-702-8
2-Methyl-1,3-thiazole #
DTXSID20189346
CHEBI:229326
2-Methyl-1,3-thiazole, AldrichCPR
AKOS009247442
CS-W002260
BP-20392
SY009541
DB-006197
AM20090566
M1755
NS00022094
EN300-36818
A822986
Q-100427
Q27268213
Microorganism:

Yes

IUPAC name2-methyl-1,3-thiazole
SMILESCC1=NC=CS1
InchiInChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3
FormulaC4H5NS
PubChem ID77129
Molweight99.16
LogP1.4
Atoms6
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds thiazoles nitrogen compounds aromatic compounds heterocyclic compounds
CHEBI-ID229326

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADixon et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/GC-MSno


1-(1,3-thiazol-2-yl)propan-1-one

Compound Details

Synonymous names
2-Propionylthiazole
43039-98-1
1-(Thiazol-2-yl)propan-1-one
1-(1,3-thiazol-2-yl)propan-1-one
2-Propionyl thiazole
1-Propanone, 1-(2-thiazolyl)-
Thiazole, 2-propionyl-
Ethyl 2-thiazolyl ketone
1-(2-Thiazolyl)-1-propanone
FEMA No. 3611
2-propionylthiazol
2-Propanoylthiazole
2-Propanoyl-thiazole
2-(1-propanonyl)thiazole
05CB62UH9K
BRN 0507838
UNII-05CB62UH9K
2-Propionyl-Thiazole
2-Thiazolyl-1-propanone
Thiazole, 2-(1-oxopropyl)
PROPIONYLTHIAZOLE, 2-
SCHEMBL3504222
2-propionylthiazole, AldrichCPR
FEMA 3611
DTXSID90195651
2-PROPIONYLTHIAZOLE [FHFI]
MFCD01681404
1-(2-Thiazolyl)-1-propanone, 9CI
AKOS000320677
DS-6098
MCULE-9560900569
CS-0152648
NS00022186
P2247
F53520
EN300-1268903
A826116
Q27236105
Microorganism:

Yes

IUPAC name1-(1,3-thiazol-2-yl)propan-1-one
SMILESCCC(=O)C1=NC=CS1
InchiInChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
FormulaC6H7NOS
PubChem ID65288
Molweight141.19
LogP1.4
Atoms9
Bonds2
H-bond Acceptor3
H-bond Donor0
Chemical Classificationsulfur compounds thiazoles nitrogen compounds aromatic compounds heterocyclic compounds
Supernatural-IDSN0363641

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


5-ethenyl-4-methyl-1,3-thiazole

Compound Details

Synonymous names
4-METHYL-5-VINYLTHIAZOLE
1759-28-0
Thiazole, 5-ethenyl-4-methyl-
4-Methyl-5-vinyl thiazole
5-Ethenyl-4-methylthiazole
vinyl sulfurol
5-ethenyl-4-methyl-1,3-thiazole
Thiazole, 4-methyl-5-vinyl-
FEMA No. 3313
5-Vinyl-4-methylthiazole
1G77935P78
Vinylsulfurol
BRN 0107867
EINECS 217-160-4
4-methyl-5-vinyl-thiazole
4-Methyl-5-vinyl-1,3-thiazole
UNII-1G77935P78
4-27-00-01015 (Beilstein Handbook Reference)
5-Ethenyl-4-methyl-Thiazole
SCHEMBL347422
DTXSID5061952
FEMA 3313
4-Methyl-5-vinylthiazole, 99%
4-Methyl-5-vinyl-1,3-thiazole #
MFCD00005337
AKOS015842449
CS-W011169
MCULE-6812875518
4-METHYL-5-VINYLTHIAZOLE [FHFI]
4-Methyl-5-vinylthiazole, >=97%, FG
AC-19940
DS-11310
DB-044241
A3906
M1029
NS00021754
D70107
EN300-1662326
Q-100211
Q27252385
InChI=1/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H
Microorganism:

Yes

IUPAC name5-ethenyl-4-methyl-1,3-thiazole
SMILESCC1=C(SC=N1)C=C
InchiInChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
FormulaC6H7NS
PubChem ID15654
Molweight125.19
LogP2.2
Atoms8
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds thiazoles nitrogen compounds aromatic compounds heterocyclic compounds
Supernatural-IDSN0315173

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


3H-1,3-benzothiazole-2-thione

Compound Details

Synonymous names
2-Mercaptobenzothiazole
149-30-4
2-Benzothiazolethiol
Benzo[d]thiazole-2-thiol
Benzo[d]thiazole-2(3H)-thione
Captax
Benzothiazolethiol
MERCAPTOBENZOTHIAZOLE
1,3-Benzothiazole-2-thiol
118090-09-8
2(3H)-Benzothiazolethione
Dermacid
Benzothiazole-2-thiol
Sulfadene
2-MBT
Thiotax
Kaptax
Mertax
Rokon
Rotax
Accelerator M
Vulkacit M
Ekagom G
Accel M
Mebetizole
Mebithizol
Kaptaks
Nuodeb 84
Soxinol M
Vulkacit Mercapto
Pneumax MBT
2-Mercaptobenzthiazole
Royal MBT
Mercaptobenzothiazol
Mercaptobenzthiazole
Vulkacit Mercapto/C
2-Mercptobenzothiazole
Pennac mbt powder
mebetizol
Benzothiazole-2-thione
2-Benzothiazolinethione
Nuodex 84
Usaf gy-3
Nocceler M
Usaf xr-29
MBT
Benzothiazole, mercapto-
2-Benzothiazolyl mercaptan
2-Merkaptobenzotiazol
2-Merkaptobenzthiazol
1,3-Benzothiazol-2-yl hydrosulfide
benzothiazolyl mercaptan
AG 63
Caswell No. 541
2-sulfanyl-1,3-benzothiazole
Perkacit MBT
CHEBI:34292
3H-1,3-benzothiazole-2-thione
2-Benzothiazolethiol(9CI)
NCI-C56519
Mercaptobenzothiazole (VAN)
CCRIS 891
DTXSID1020807
HSDB 4025
NSC 2041
EINECS 205-736-8
UNII-5RLR54Z22K
Accelerator mercapto
EPA Pesticide Chemical Code 051701
5RLR54Z22K
AI3-00985
2-Mercaptobenzothioazole
2-mercapto-benzothiazole
NSC-2041
MFCD00005781
1,3-Benzothiazole-2-thione
DTXCID90807
2-Sulphanyl-1,3-benzothiazole
NSC2041
EC 205-736-8
1,3-benzothiazole-2(3H)-thione
1,3-Benzothiazol-2-yl hydrosulphide
NCGC00091643-07
NCGC00091643-08
Kaptax [Czech]
2-thiobenzothiazole
2(3H)-Benzothiazolethione, potassium salt
C7H5NS2
pennac mbt
Thiot ax
Sanceler M
Wobezit M
2-MERCAPTOBENZOTHIAZOLE (IARC)
2-MERCAPTOBENZOTHIAZOLE [IARC]
Nonflex NB
captax, zinc salt
CAS-149-30-4
captax, sodium salt
2-Merkaptobenzthiazol [Czech]
2-Merkaptobenzotiazol [Polish]
Vulkacit Mercapto/MG
Aero Promoter 412
captax, potassium salt
2-Sulfanylbenzothiazole
2-Mercapto benzothiazole
Vulkafil ZN 94TT01
captax, lead(+2) salt
captax, cobalt(+2) salt
captax, copper(+2) salt
captax, silver(+1) salt
captax, bismuth(+3) salt
captax, mercury (+2) salt
Drmacid
thione tautomer
MBT (vulcanization accelerator)
Skin Balm
MBT, captax
2-benzothiazolthiol
2-mercaptobenzthiazol
mercapto-benzothiazole
2-Benzothiazolethione
2-mercaptobenzothiazol
2-mercapto-benzthiazole
Spectrum_001669
SpecPlus_000728
155-04-4
Spectrum2_001666
Spectrum3_001665
Spectrum4_000628
Spectrum5_001400
2(3H)-Benzothiazoletione
Epitope ID:116044
Benzothiazole, 2-mercapto-
SCHEMBL23237
BSPBio_003449
KBioGR_001216
KBioSS_002149
Sulfodene Medication for Dogs
BIDD:ER0373
DivK1c_006824
SPECTRUM1504225
2-MercaptobenzothiazoleDermacid
SPBio_001851
2-Mercaptobenzothiazole, 97%
CHEMBL111654
155-04-4 (zinc salt)
WLN: T56 BN DSJ CSH
Vulkacit M, vulkacit merkapto/c
KBio1_001768
KBio2_002149
KBio2_004717
KBio2_007285
KBio3_002669
2-Mercaptobenzothiazole (2-MBT)
7778-70-3 (potassium salt)
AMY23224
MERCAPTOBENZOTHIAZOLE [HSDB]
Tox21_113450
Tox21_400016
2-MERCAPTOBENZOTHIAZOLE [MI]
BDBM50444459
c1019
CCG-39092
STK499589
MERCAPTOBENZOTHIAZOLE [WHO-DD]
AKOS000119128
AKOS002337495
1,3-Benzothiazol-2-yl hydrosulfide #
CS-W017829
DB11496
FS-1801
HY-W017113
MCULE-4331370211
4162-43-0 (copper(+2) salt)
BENZ-1,3-THIAZOLIDINE-2-THIONE
NCGC00091643-01
NCGC00091643-02
NCGC00091643-04
NCGC00091643-05
NCGC00091643-06
NCGC00091643-09
NCGC00091643-10
NCGC00091643-12
AC-11606
2,3-DIHYDROBENZOTHIAZOLE-2-THIONE
DB-042988
DB-351054
2-MERCAPTOBENZOTHIAZOLE [GREEN BOOK]
M0055
M0247
NS00000568
EN300-21479
D70518
F71266
2-Mercaptobenzothiazole, technical, >=90% (T)
AB00053232-04
A808877
A927195
AE-641/31369054
Q904160
Q-200294
BRD-K55160477-001-02-1
BRD-K55160477-001-03-9
F3066-0005
Z104499140
XO9
Microorganism:

Yes

IUPAC name3H-1,3-benzothiazole-2-thione
SMILESC1=CC=C2C(=C1)NC(=S)S2
InchiInChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
FormulaC7H5NS2
PubChem ID697993
Molweight167.3
LogP2.4
Atoms10
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationsulfur compounds thiols thiazoles nitrogen compounds aromatic compounds benzenoids heterocyclic compounds
CHEBI-ID34292
Supernatural-IDSN0462823

mVOC Specific Details

Boiling Point
DegreeReference
0.2 NA peer reviewed
Volatilization
The Henry's Law constant for 2-mercaptobenzothiazole is estimated as 4.1X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 2.25X10-8 mm Hg(1), and water solubility, 120 mg/L(2). This Henry's Law constant indicates that 2-mercaptobenzothiazole is expected to be essentially nonvolatile from water surfaces(3). 2-Mercaptobenzothiazole's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 2-Mercaptobenzothiazole is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of 2-mercaptobenzothiazole was measured as 677, 326 and 1360 in California sandy loam, California clay loam and California sandy soil respectively(1). The Koc of 2-mercaptobenzothiazole was measured as 2130, 3560 and 2590 in three different sediments(1). The Koc of 2-mercaptobenzothiazole was measured as 915, 863, 1429 and 1829 in Drummer silty clay loam, Spinks sandy loam, Ray silt loam and Lintonia sandy loam soil respectively(1). According to a classification scheme(2), these estimated Koc values suggest that 2-mercaptobenzothiazole is expected to have moderate to slight mobility in soil. The pKa of 2-mercaptobenzothiazole is 7.03(1), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(3).
Massbank-Links
Massbank Spectrum MSBNK-BAFG-CSL23111011317
Massbank Spectrum MSBNK-BAFG-CSL23111011318
Massbank Spectrum MSBNK-BAFG-CSL23111011319
Massbank Spectrum MSBNK-BAFG-CSL23111011320
Massbank Spectrum MSBNK-BAFG-CSL23111011321
Massbank Spectrum MSBNK-BAFG-CSL23111011322
Massbank Spectrum MSBNK-BAFG-CSL23111011323
Massbank Spectrum MSBNK-BAFG-CSL23111011324
Massbank Spectrum MSBNK-BAFG-CSL23111011325
Massbank Spectrum MSBNK-BAFG-CSL23111011326
Massbank Spectrum MSBNK-BAFG-CSL23111011327
Massbank Spectrum MSBNK-BAFG-CSL23111011328
Massbank Spectrum MSBNK-BAFG-CSL2311108507
Massbank Spectrum MSBNK-BAFG-CSL2311108508
Massbank Spectrum MSBNK-BAFG-CSL2311108509
Massbank Spectrum MSBNK-CASMI_2016-SM820603
Massbank Spectrum MSBNK-CASMI_2016-SM820653
Massbank Spectrum MSBNK-CASMI_2016-SM878502
Massbank Spectrum MSBNK-CASMI_2016-SM878551
Massbank Spectrum MSBNK-Eawag-EQ319001
Massbank Spectrum MSBNK-Eawag-EQ319002
Massbank Spectrum MSBNK-Eawag-EQ319003
Massbank Spectrum MSBNK-Eawag-EQ319004
Massbank Spectrum MSBNK-Eawag-EQ319005
Massbank Spectrum MSBNK-Eawag-EQ319006
Massbank Spectrum MSBNK-Eawag-EQ319007
Massbank Spectrum MSBNK-Eawag-EQ319008
Massbank Spectrum MSBNK-Eawag-EQ319009
Massbank Spectrum MSBNK-Eawag-EQ319051
Massbank Spectrum MSBNK-Eawag-EQ319052
Massbank Spectrum MSBNK-Eawag-EQ319053
Massbank Spectrum MSBNK-Eawag-EQ319054
Massbank Spectrum MSBNK-Eawag-EQ319055
Massbank Spectrum MSBNK-Eawag-EQ319056
Massbank Spectrum MSBNK-Eawag-EQ319057
Massbank Spectrum MSBNK-Eawag-EQ319058
Massbank Spectrum MSBNK-Eawag-EQ319059

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


1-(1,3-thiazol-2-yl)ethanone

Mass-Spectra

Compound Details

Synonymous names
2-Acetylthiazole
24295-03-2
1-(1,3-Thiazol-2-yl)ethan-1-one
1-(1,3-Thiazol-2-yl)ethanone
Ethanone, 1-(2-thiazolyl)-
1-thiazol-2-yl-ethanone
2-ACETYL THIAZOLE
Methyl 2-thiazolyl ketone
1-(Thiazol-2-yl)ethan-1-one
Ketone, methyl 2-thiazolyl
1-(2-Thiazolyl)ethanone
2-Thiazolyl methyl ketone
1-(thiazol-2-yl)ethanone
Thiazole, 2-acetyl
2-acetylthiazol
MFCD00005324
FEMA No. 3328
1-(2-thiazolyl)-ethanone
DTXSID0030162
16IGS5268I
DTXCID8010162
CAS-24295-03-2
2-acetyl-1,3-thiazole
Methyl 5-thiazolyl ketone
acetylthiazole
2acetylthiazole
UNII-16IGS5268I
2 Acetylthiazole
2-acetyl
2-acetyl-
EINECS 246-134-5
1-Thiazol-2-ylmethanone
2-Acetylthiazole, 99%
MLS002415692
SCHEMBL247631
2-ACETYLTHIAZOLE [FHFI]
CHEMBL1589555
1-(2-Thiazolyl)ethanone, 9CI
FEMA 3328
Methyl 2-thiazolyl ketone, 8CI
2-ACETYL THIAZOLE [FCC]
2-Acetylthiazole, >=99%, FG
CHEBI:173474
HMS3039C05
BCP27129
STR03999
Tox21_202054
Tox21_303515
AKOS005259005
AC-3209
CS-W008970
PB42359
PS-5288
NCGC00091718-01
NCGC00091718-02
NCGC00257353-01
NCGC00259603-01
2-Thiazolyl methyl ketone2-Acetylthiazole
SMR001370882
SY004958
DB-020350
A1265
AM20090269
NS00012995
EN300-67228
F11223
Q-100310
Q27251815
F0001-0826
Z1069877574
2 inverted exclamation mark -Chloro-biphenyl-4-carbaldehyde
Microorganism:

Yes

IUPAC name1-(1,3-thiazol-2-yl)ethanone
SMILESCC(=O)C1=NC=CS1
InchiInChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
FormulaC5H5NOS
PubChem ID520108
Molweight127.17
LogP1
Atoms8
Bonds1
H-bond Acceptor3
H-bond Donor0
Chemical Classificationaromatic ketones heterocyclic compounds thiazoles ketones aromatic compounds nitrogen compounds sulfur compounds
CHEBI-ID173474
Supernatural-IDSN0231102

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANANeerincx et al. 2016
ProkaryotaProteus MirabilisNANAJünger et al. 2012
ProkaryotaAcinetobacter RadioresistensNATimm et al. 2018
ProkaryotaBrevibacterium EpidermidisNATimm et al. 2018
ProkaryotaCorynebacterium XerosisNATimm et al. 2018
ProkaryotaStreptomyces Sp.NAJones et al. 2017
EukaryotaFusarium VerticillioidesNADickschat et al. 2011
ProkaryotaPseudomonas Vranovensisnarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Veroniinarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Frederiksbergensisnaphyllosphere of field-grown potato plantsHunziker et al. 2015
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusSDB + chloramphenicolTD/GC-MSno
ProkaryotaProteus MirabilisColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaAcinetobacter RadioresistensTSASPME, GC-MSno
ProkaryotaBrevibacterium EpidermidisTSASPME, GC-MSno
ProkaryotaCorynebacterium XerosisTSASPME, GC-MSno
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
EukaryotaFusarium Verticillioidesno
ProkaryotaPseudomonas VranovensisLB mediumGC/MSyes
ProkaryotaPseudomonas VeroniiLB mediumGC/MSyes
ProkaryotaPseudomonas FrederiksbergensisLB mediumGC/MSyes
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno


1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names
BENZOTHIAZOLE
95-16-9
BENZO[D]THIAZOLE
1,3-Benzothiazole
Benzosulfonazole
1-Thia-3-azaindene
Vangard BT
benzothiazol
USAF EK-4812
FEMA No. 3256
CHEBI:45993
O-2857
MFCD00005775
G5BW2593EP
DTXSID7024586
NSC-8040
BT
DTXCID204586
benzthiazole
FEMA Number 3256
CAS-95-16-9
CCRIS 7893
HSDB 2796
NSC 8040
EINECS 202-396-2
BRN 0109468
UNII-G5BW2593EP
s-benzothiazole
AI3-05742
Benzothiazole, 96%
1,3-Benzothiazole #
BENZOTHIAZOLE [MI]
Epitope ID:138946
EC 202-396-2
SCHEMBL8430
BENZOTHIAZOLE [FHFI]
BENZOTHIAZOLE [HSDB]
WLN: T56 BN DSJ
4-27-00-01069 (Beilstein Handbook Reference)
MLS001050134
Benzothiazole, >=96%, FG
CHEMBL510309
SCHEMBL9304593
NSC8040
Benzothiazole, analytical standard
AMY23315
Tox21_201853
Tox21_303232
BDBM50444460
LT0034
STL268890
AKOS000120178
AC-3297
CS-W013350
FS-4155
HY-W012634
MCULE-5257468117
NCGC00091399-01
NCGC00091399-02
NCGC00257070-01
NCGC00259402-01
BOT
SMR001216577
DB-057562
B0092
NS00000291
Benzothiazole, Vetec(TM) reagent grade, 96%
EN300-19148
D77749
AC-907/25014160
Q419096
Q-100900
F0001-2268
Z104472964
InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5
Microorganism:

Yes

IUPAC name1,3-benzothiazole
SMILESC1=CC=C2C(=C1)N=CS2
InchiInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
FormulaC7H5NS
PubChem ID7222
Molweight135.19
LogP2
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds benzenoids heterocyclic compounds thiazoles aromatic compounds sulfur compounds
CHEBI-ID45993
Supernatural-IDSN0150933

mVOC Specific Details

Boiling Point
DegreeReference
227-228 DEG C AT 765 MM HGBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186
Volatilization
The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-AN124202
Massbank Spectrum MSBNK-Antwerp_Univ-AN124204
Massbank Spectrum MSBNK-Antwerp_Univ-AN124208
Massbank Spectrum MSBNK-Athens_Univ-AU405606
Massbank Spectrum MSBNK-Athens_Univ-AU405608
Massbank Spectrum MSBNK-BAFG-CSL2311108601
Massbank Spectrum MSBNK-BAFG-CSL2311108602
Massbank Spectrum MSBNK-BAFG-CSL2311108603
Massbank Spectrum MSBNK-BAFG-CSL2311108604
Massbank Spectrum MSBNK-BAFG-CSL2311108605
Massbank Spectrum MSBNK-CASMI_2016-SM882102
Massbank Spectrum MSBNK-Eawag-EA034302
Massbank Spectrum MSBNK-Eawag-EA034303
Massbank Spectrum MSBNK-Eawag-EA034304
Massbank Spectrum MSBNK-Eawag-EA034305
Massbank Spectrum MSBNK-Eawag-EA034306
Massbank Spectrum MSBNK-Eawag-EA034307
Massbank Spectrum MSBNK-Eawag-EA034308
Massbank Spectrum MSBNK-Eawag-EA034309
Massbank Spectrum MSBNK-Eawag-EA034310
Massbank Spectrum MSBNK-Eawag-EA034311
Massbank Spectrum MSBNK-Eawag-EA034312
Massbank Spectrum MSBNK-Eawag-EA034313
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000473
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008217
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012060
Massbank Spectrum MSBNK-UFZ-UF420801
Massbank Spectrum MSBNK-UFZ-UF420802
Massbank Spectrum MSBNK-UFZ-UF420803
Massbank Spectrum MSBNK-UFZ-WANA042101AD6CPH
Massbank Spectrum MSBNK-UFZ-WANA042103B085PH
Massbank Spectrum MSBNK-UFZ-WANA042105070APH
Massbank Spectrum MSBNK-UFZ-WANA042111C9CFPH
Massbank Spectrum MSBNK-UFZ-WANA042113D9F1PH
Massbank Spectrum MSBNK-UFZ-WANA0421155BE0PH
Massbank Spectrum MSBNK-UFZ-WANA0421213166PH
Massbank Spectrum MSBNK-UFZ-WANA0421237762PH
Massbank Spectrum MSBNK-UFZ-WANA042125AF82PH

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStenotrophomonas MaltophiliaNANAKaeslin et al. 2021
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaBacillus SubtilisNAGao et al. 2018
ProkaryotaBacillus Velezensistoxic effects on fungal mycelial growthmaize seedMassawe et al. 2018
ProkaryotaBacillus Muralisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaNovosphingobium Lindaniclasticumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Megateriumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
ProkaryotaPaenibacillus Polymyxaantifungal effects against Rhizopus stoloniferisolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)Wu et al. 2020
ProkaryotaStenotrophomonas Maltophiliaantifungal activity against Colletotrichum nymphaeaeisolated from the healthy strawberry leaf in Kamyaran, Kurdistan provinceAlijani et al. 2020
ProkaryotaBacillus Subtilisinhibited the mycelial growth of Lasiodiplodia theobromae L26NASudha et al. 2021
EukaryotaTrichoderma Viriden/anot shownWheatley et al. 1997
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaPseudomonas ChlororaphisIt has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaCyanobacteria Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaMyxobacterium Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaPseudomonas FluorescensInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas CorrugataInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaBacillus Sp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaArthrobacter NitroguajacolicusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
EukaryotaTuber Magnatumn/aItalian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al. 2008
EukaryotaTrichoderma Sp.NANemcovic et al. 2008
EukaryotaAspergillus Sp.NASeifert and King 1982
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas MaltophiliaBHISESI-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
ProkaryotaBacillus VelezensisMinimal salt mediumSPME, GC-MSno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
ProkaryotaBacillus Subtilisnutrient agar mediumSPME/GC-MSno
EukaryotaTrichoderma Virideminimal agarVOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25°C for 48h.no
EukaryotaTrichoderma VirideMalt extract/Low mediumGC/MSno
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaAlcaligenes Faecalisn/an/ano
ProkaryotaArthrobacter Nitroguajacolicusn/an/ano
ProkaryotaLysobacter Gummosusn/an/ano
ProkaryotaSporosarcina Ginsengisolin/an/ano
ProkaryotaNannocystis Exedensn/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTrichoderma Sp.no
EukaryotaAspergillus Sp.no
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


3-hydroxy-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-imine

Compound Details

Synonymous names
2-Imino-5,6-dihydro-2H-cyclopenta[d][1,3]thiazol-3(4H)-ol
738528-09-1
DTXSID40873311
WLQKCALWPCEPQY-UHFFFAOYSA-N
2H-Cyclopentathiazol-2-imine, 3,4,5,6-tetrahydro-3-hydroxy-
2-Imino-5,6-dihydro-2H-cyclopenta[d][1,3]thiazol-3(4H)-ol #
Microorganism:

No

IUPAC name3-hydroxy-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-imine
SMILESC1CC2=C(C1)SC(=N)N2O
InchiInChI=1S/C6H8N2OS/c7-6-8(9)4-2-1-3-5(4)10-6/h7,9H,1-3H2
FormulaC6H8N2OS
PubChem ID587462
Molweight156.21
LogP0.7
Atoms10
Bonds0
H-bond Acceptor3
H-bond Donor2
Chemical Classificationheterocyclic compounds imines nitrogen compounds sulfur compounds thiazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno


2-methylsulfinyl-1,3-benzothiazole

Compound Details

Synonymous names
2-(methylsulfinyl)benzo[d]thiazole
3507-54-8
2-methylsulfinyl-1,3-benzothiazole
Benzothiazole, 2-(methylsulfinyl)-
2-(Methylsulfinyl)-1,3-benzothiazole
Benzothiazole, 2-(methylsulfinyl)- (7CI,8CI,9CI)
2-(Methylsulfinyl)benzothiazole
Maybridge3_004554
2-(methylsulphinyl)benzothiazole
SCHEMBL10928468
HMS1443O22
IDI1_015941
DB-274758
Microorganism:

No

IUPAC name2-methylsulfinyl-1,3-benzothiazole
SMILESCS(=O)C1=NC2=CC=CC=C2S1
InchiInChI=1S/C8H7NOS2/c1-12(10)8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
FormulaC8H7NOS2
PubChem ID2824895
Molweight197.3
LogP1.7
Atoms12
Bonds1
H-bond Acceptor4
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids heterocyclic compounds nitrogen compounds sulfoxides sulfur compounds thiazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno


3-(3-methylthiophen-2-yl)-6-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Compound Details

Synonymous names
SNNSVGURNAGGLI-UHFFFAOYSA-N
STK787948
AKOS005615095
3-(3-Methylthiophen-2-yl)-6-(thiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(3-methylthiophen-2-yl)-6-(thiophen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Microorganism:

Yes

IUPAC name3-(3-methylthiophen-2-yl)-6-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC1=C(SC=C1)C2=NN=C3N2N=C(S3)C4=CSC=C4
InchiInChI=1S/C12H8N4S3/c1-7-2-5-18-9(7)10-13-14-12-16(10)15-11(19-12)8-3-4-17-6-8/h2-6H,1H3
FormulaC12H8N4S3
PubChem ID29133951
Molweight304.4
LogP3.3
Atoms19
Bonds2
H-bond Acceptor6
H-bond Donor0
Chemical Classificationaromatic compounds heterocyclic compounds nitrogen compounds thiazoles sulfur compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Ethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

Compound Details

Synonymous names
SBVHLGGGRMBIPT-UHFFFAOYSA-N
STL162718
AKOS005762390
ethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
ethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
Microorganism:

No

IUPAC nameethyl 5-amino-1-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)C1=C(N(N=C1)C2=NC3=C(C=CC(=C3S2)C)C)N
InchiInChI=1S/C15H16N4O2S/c1-4-21-14(20)10-7-17-19(13(10)16)15-18-11-8(2)5-6-9(3)12(11)22-15/h5-7H,4,16H2,1-3H3
FormulaC15H16N4O2S
PubChem ID51054232
Molweight316.4
LogP3.8
Atoms22
Bonds4
H-bond Acceptor6
H-bond Donor1
Chemical Classificationamines aromatic compounds benzenoids esters heterocyclic compounds nitrogen compounds pyrazoles sulfur compounds thiazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno