Results for:
chemical Classification: Thiazole

1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names

Benzosulfonazole

benzothiazol

BENZOTHIAZOLE

benzthiazole

IOJUPLGTWVMSFF-UHFFFAOYSA-N

Benzothiazole, analytical standard

BOT

Vangard BT

BENZO[D]THIAZOLE

benzo[d]thiazol

AC1L1OA4

Benzothiazole, 96%

SCHEMBL8430

1,3-Benzothiazole

KSC486M5N

NSC8040

B0092

CTK3I6656

G5BW2593EP

W9729

ZINC19726

1,3-Benzothiazole #

ACMC-209rv5

CHEMBL510309

RP20214

1-Thia-3-azaindene

CCRIS 7893

HSDB 2796

UNII-G5BW2593EP

AC-3297

AK105881

Benzothiazole, >=96%, FG

DTXSID7024586

FEMA Number 3256

HE020667

HE419098

Jsp004380

LS-1973

MP-2108

NSC 8040

NSC-8040

SBB058513

SCHEMBL9304593

STL268890

ZB000761

CHEBI:45993

DSSTox_CID_4586

O-2857

AJ-08402

AK-72791

AN-13114

ANW-40383

BR-72791

CJ-00148

DSSTox_GSID_24586

KB-47702

SC-18067

ST2412661

TL8005981

TRA0008463

USAF EK-4812

BDBM50444460

DSSTox_RID_77458

MFCD00005775

ZINC00019726

AI3-05742

DB-057562

RTR-029662

ST51023425

TR-029662

AKOS000120178

Epitope ID:138946

I01-0420

Q-100900

WLN: T56 BN DSJ

BRN 0109468

FEMA No. 3256

FT-0622731

FT-0660763

FT-0689534

MLS001050134

SMR001216577

95-16-9

Tox21_201853

Tox21_303232

Benzothiazole, Vetec(TM) reagent grade, 96%

F0001-2268

Z1245735190

CAS-95-16-9

MCULE-5257468117

NCGC00091399-01

NCGC00091399-02

NCGC00257070-01

NCGC00259402-01

EINECS 202-396-2

128366-28-9

MolPort-001-779-851

11895-EP2269978A2

11895-EP2269985A2

11895-EP2269991A2

11895-EP2270010A1

11895-EP2270113A1

11895-EP2270505A1

11895-EP2272828A1

11895-EP2272832A1

11895-EP2272935A1

11895-EP2272972A1

11895-EP2272973A1

11895-EP2275105A1

11895-EP2275409A1

11895-EP2275411A2

11895-EP2276085A1

11895-EP2277858A1

11895-EP2277869A1

11895-EP2277872A1

11895-EP2280000A1

11895-EP2281563A1

11895-EP2281818A1

11895-EP2281824A1

11895-EP2284150A2

11895-EP2284151A2

11895-EP2284152A2

11895-EP2284153A2

11895-EP2284155A2

11895-EP2284156A2

11895-EP2284157A1

11895-EP2284164A2

11895-EP2284920A1

11895-EP2287140A2

11895-EP2287148A2

11895-EP2287150A2

11895-EP2287165A2

11895-EP2287166A2

11895-EP2289871A1

11895-EP2289876A1

11895-EP2292586A2

11895-EP2292590A2

11895-EP2292592A1

11895-EP2292593A2

11895-EP2292611A1

11895-EP2292620A2

11895-EP2292630A1

11895-EP2295419A2

11895-EP2295421A1

11895-EP2295433A2

11895-EP2298732A1

11895-EP2298767A1

11895-EP2298828A1

11895-EP2301534A1

11895-EP2301912A2

11895-EP2301913A1

11895-EP2301914A1

11895-EP2301916A2

11895-EP2301923A1

11895-EP2301983A1

11895-EP2302003A1

11895-EP2305219A1

11895-EP2305637A2

11895-EP2305642A2

11895-EP2305643A1

11895-EP2305651A1

11895-EP2305652A2

11895-EP2305662A1

11895-EP2305675A1

11895-EP2305695A2

11895-EP2305696A2

11895-EP2305697A2

11895-EP2305698A2

11895-EP2308510A1

11895-EP2308562A2

11895-EP2308832A1

11895-EP2308840A1

11895-EP2308849A1

11895-EP2308850A1

11895-EP2308854A1

11895-EP2308863A1

11895-EP2311451A1

11895-EP2311796A1

11895-EP2311797A1

11895-EP2311798A1

11895-EP2311799A1

11895-EP2311842A2

11895-EP2314575A1

11895-EP2314582A1

11895-EP2314587A1

11895-EP2315303A1

11895-EP2316450A1

11895-EP2316459A1

11895-EP2371810A1

11895-EP2371811A2

11895-EP2371812A1

11895-EP2372804A1

11895-EP2378585A1

29076-EP2272517A1

29076-EP2277868A1

29076-EP2277869A1

29076-EP2277870A1

29076-EP2281815A1

29076-EP2305250A1

29076-EP2305640A2

29076-EP2305671A1

29076-EP2305675A1

29076-EP2305769A2

29076-EP2311826A2

29076-EP2311842A2

62566-EP2308812A2

87422-EP2270018A1

87422-EP2298780A1

87422-EP2305689A1

AC-907/25014160

4-27-00-01069 (Beilstein Handbook Reference)

InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5

Microorganism:

Yes

IUPAC name

1,3-benzothiazole

SMILES

C1=CC=C2C(=C1)N=CS2

Inchi

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

Formula

C₇H₅NS

PubChem ID

7222

Molweight

135.18

LogP

2.11

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Thiazole sulfur compounds nitrogen compounds heterocylic compounds thiazoles

mVOC Specific Details

Boiling Point

Degree	Reference
227-228 DEG C AT 765 MM HG	Budavari, 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

1D NMR Spectrum 4002

1D NMR Spectrum 4289

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride (T60)	n/a	not shown	Wheatley et al., 1997
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Arthrobacter Nitroguajacolius	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Bacillus Spp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Cyanobacteria	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Myxobacterium Spp.	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Na EB37	n/a		Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Pseudomonas Aurantiaca	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Chlororaphis	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Bacteria	Pseudomonas Corrugate	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Fluorescens	Inhibition of mycelium growth and spore germination		Fernando et al., 2005
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.		Zou et al., 2007
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Streptomyces Spp.	It has been shown to inhibit development of sclerotia of fungi.		Schulz and Dickschat, 2007
Fungi	Aspergillus Sp.			Seifert and King 1982
Fungi	Trichoderma Sp.			Nemcovic et al. 2008
Fungi	Tuber Magnatum	n/a	Italian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)	Gioacchini et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Trichodema Viride	Malt extract/Low medium	GC/MS
Fungi	Trichoderma Viride (T60)	minimal agar	VOCS 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 25Â°C for 48h.
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Arthrobacter Nitroguajacolius	n/a	n/a
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Lysobacter Gummosus	n/a	n/a
Bacteria	Myxobacterium Spp.	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Pseudomonas Aurantiaca	n/a	n/a
Bacteria	Pseudomonas Chlororaphis	n/a	n/a
Bacteria	Pseudomonas Corrugate	n/a	n/a
Bacteria	Pseudomonas Fluorescens	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Sporosarcina Ginsengisoli	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/a
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Fungi	Aspergillus Sp.			no
Fungi	Trichoderma Sp.			no
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

1,2-benzothiazol-3-one

Compound Details

Synonymous names

benzisothiazolone

Benzocil

DMSMPAJRVJJAGA-UHFFFAOYSA-N

Proxel

XBINX

Acticide BIT

Canguard BIT

Denicide BIT

IPX

Nipacide BIT

benzisothiazoline-3-one

Proxel AB

Proxel BD

Proxel BDN

Proxel CF

Proxel GXL

Proxel PL

Proxel Press Paste

Proxel TN

AC1Q6DWD

Benzisothiazolin-3-one

benzoisothiazol-3-one

C7H5NOS

Apizas AP-DS

San-aibac AP

1,2-Benzisothiazolone

1,2-Benzothiazolinone

AC1L2A5K

AC1Q6H1E

Proxel LV-S

Proxel Press Paste D

Canguard BIT 20DPG

HRA0F1A4R3

Proxel Ultra 5

Bestcide 200K

Bioban BIT 20DPG

BIT 10W

Denicide BIT 20N

KSC201Q7J

Nipacide BIT 10W

Preventol BIT 20D

Proxel HL 2

Proxel XL 2

Acticide BW 20

BIT 20

Canguard Ultra BIT 20LE

Nipacide BIT 20

Nuosept 485

Nuosept 491

Nuosept 495

Proxel GXL(S)

PubChem15685

SCHEMBL26078

Topcide 600

UNII-HRA0F1A4R3

B2430

BDBM46658

CTK1A1874

Parmetol B 70

Parmetol D 11

Proxel BD 20

ACMC-209u7v

Benzo[d]isothiazol-3-ol

Benzo[d]isothiazol-3-one

CHEMBL297304

NE11261

SD 202

Troysan 1050

2,3-Dihydrobenzisothiazol-3-one

B66088

CCRIS 6369

HMS1755P21

HMS2706H20

HSDB 8271

Koralone B 119

1,2-BIT

3-Hydroxy-1,2-benzisothiazole

AC-2653

BC210059

Benzisothiazol-3(2H)-one

DTXSID5032523

FS-3163

HE000966

HE264717

Jsp005181

SCHEMBL5586024

1,2-Benzisothiazoline-3-one

1,2-benzoisothiazolin-3-one

1,2-Benzoisothiazoline-3-one

A818398

M-4954

ZINC2581983

1,2-benzisothiazole-3-one

1,2-Benzisothiazolin-3-one

1,2-Benzoisothiazol-3-one

AB0008332

AB1001358

AJ-43052

AK-46705

AN-13744

ANW-43433

BR-46705

Caswell No. 079A

Caswell No. 513A

cid_17520

DSSTox_GSID_32523

LS-33607

SC-15324

TL8002104

1,2-BENZISOTHIAZOL-3-ONE

CHEBI:167099

DSSTox_CID_12523

DSSTox_RID_78967

MFCD00044001

1,2-benzothiazol-3-one

AM20060449

DB-027306

ST51051514

AKOS001062434

AKOS030227972

EPA Pesticide Chemical Code 098901

Epitope ID:115004

I01-0074

SD 202 (bactericide)

W-107178

Z56983154

MLS000771034

REGID_for_CID_17520

SMR000344133

Benzo[d]isothiazol-3(2H)-one

EN300-17679

Tox21_300489

F0288-0100

2634-33-5

MCULE-3257757873

NCGC00164206-01

NCGC00248077-01

NCGC00254467-01

1,2-Benzisothiazol-3(2H)-one

1,2-benzoisothiazol-3(2H)-one

EINECS 220-120-9

1,2-BENZISOTHAZOL-3(2H)-ONE

40991-37-5

54392-14-2

75037-67-1

CAS-2634-33-5

1,2-Benzisothiazol-3(2H)-one, analytical standard

101964-01-6

2,3-dihydro-3-oxo-1,2-benzisothiazole

552320-00-0

919284-21-2

2,3-dihydro-1,2-benzothiazol-3-one

MolPort-000-002-044

MolPort-023-219-636

1094749-54-8

AE-562/40151878

MLS-0254244.0001

1,2-Benzisothiazol-3(2H)-one, 97%

InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9

Microorganism:

Yes

IUPAC name

1,2-benzothiazol-3-one

SMILES

C1=CC=C2C(=C1)C(=O)NS2

Inchi

InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

Formula

C₇H₅NOS

PubChem ID

17520

Molweight

151.18

LogP

1.36

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds benzenoids lactames thiazoles isothiazoles ketones nitrogen containing compounds

mVOC Specific Details

Boiling Point

Degree	Reference
327.6 deg C	European Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf

Volatilization

The Henry's Law constant for 1,2-benzisothiazoline-3-one is estimated as 5X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 2.78X10-6 mm Hg(1), and water solubility, 1100 mg/L(1). This Henry's Law constant indicates that 1,2-benzisothiazoline-3-one is expected to be essentially nonvolatile from water surfaces(2). 1,2-Benzisothiazoline-3-one's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 1,2-benzisothiazoline-3-one is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) European Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf (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

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,2-benzisothiazoline-3-one can be estimated to be 34(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-benzisothiazoline-3-one is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 21, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
2.78X10-6 mm Hg at 25 deg C	European Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf

MS-Links

1D-NMR-Links

1D NMR Spectrum 3014 - JEOL 100.40 MHz 13C NMR

1D NMR Spectrum 2310 - JEOL 400 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens FZB42		Agriculture University of Nanjing, China	Tahir et al. 2017
Bacteria	Bacillus Artrophaeus LSSC22		Agriculture University of Nanjing, China	Tahir et al. 2030

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens FZB42	LB	SPME-GC-MS	no
Bacteria	Bacillus Artrophaeus LSSC22	LB	SPME-GC-MS	no

1,3-thiazole

Mass-Spectra

Compound Details

Synonymous names

FZWLAAWBMGSTSO-UHFFFAOYSA-N

THIAZOLE

thiazolyl

thiazol

LOM

AC1Q7FWR

AC1L1SO4

320RCW8PEF

KSC203E3D

CHEMBL15605

Thiazole, >=99%

UNII-320RCW8PEF

1,3-Thiazole

CTK0J1956

CTK1A3231

Thiazole, 99%

W5152

EBD21459

RP18434

CCRIS 3205

5H-Thiazol-1-ium

BBL027512

DTXSID2059776

HE020875

HE287325

HE295320

HE332029

HE332030

Jsp005506

LS-3118

STL372725

1,3-Thiazole #

A819630

ACMC-209h54

CHEBI:43732

K-7104

ZINC1484626

AN-23348

ANW-26486

CJ-05093

CJ-23661

KB-61584

TRA0058302

BB_SC-8800

MFCD00005315

ZINC01484626

CS-W001237

DB-000360

RTC-020622

TC-020622

AKOS005146301

I14-1088

Q-100366

BRN 0103852

FEMA No. 3615

FT-0083516

FT-0631899

TRA-0204970

EN300-22312

288-47-1

MCULE-2839580990

EINECS 206-021-3

28589-79-9

857224-45-4

6016-EP0930075A1

6016-EP2269978A2

6016-EP2269985A2

6016-EP2269987A1

6016-EP2269990A1

6016-EP2269991A2

6016-EP2269992A1

6016-EP2270002A1

6016-EP2270004A1

6016-EP2270010A1

6016-EP2270113A1

6016-EP2270505A1

6016-EP2272509A1

6016-EP2272517A1

6016-EP2272537A2

6016-EP2272813A2

6016-EP2272827A1

6016-EP2272828A1

6016-EP2272832A1

6016-EP2272845A2

6016-EP2272846A1

6016-EP2272849A1

6016-EP2272935A1

6016-EP2272972A1

6016-EP2272973A1

6016-EP2275105A1

6016-EP2275395A2

6016-EP2275401A1

6016-EP2275404A1

6016-EP2275409A1

6016-EP2275411A2

6016-EP2275412A1

6016-EP2275421A1

6016-EP2275469A1

6016-EP2277858A1

6016-EP2277872A1

6016-EP2277874A1

6016-EP2280000A1

6016-EP2280006A1

6016-EP2280009A1

6016-EP2280010A2

6016-EP2280014A2

6016-EP2281563A1

6016-EP2281815A1

6016-EP2281818A1

6016-EP2281819A1

6016-EP2284149A1

6016-EP2284150A2

6016-EP2284151A2

6016-EP2284152A2

6016-EP2284153A2

6016-EP2284155A2

6016-EP2284156A2

6016-EP2284157A1

6016-EP2284164A2

6016-EP2284920A1

6016-EP2287140A2

6016-EP2287148A2

6016-EP2287150A2

6016-EP2287165A2

6016-EP2287166A2

6016-EP2287167A1

6016-EP2287168A2

6016-EP2287940A1

6016-EP2289871A1

6016-EP2289876A1

6016-EP2289965A1

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4-27-00-00960 (Beilstein Handbook Reference)

InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3

Microorganism:

Yes

IUPAC name

1,3-thiazole

SMILES

C1=CSC=N1

Inchi

InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H

Formula

C₃H₃NS

PubChem ID

9256

Molweight

85.12

LogP

0.63

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds thiazoles nitrogen containing compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 237821

MS-MS Spectrum 166807

MS-MS Spectrum 166808

MS-MS Spectrum 101235

MS-MS Spectrum 101237

MS-MS Spectrum 101236

MS-MS Spectrum 166806

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no

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

Mass-Spectra

Compound Details

Synonymous names

acetylthiazole

MOMFXATYAINJML-UHFFFAOYSA-N

AC1LATPQ

2-Acetylthiazole

2-acetylthiazol

5-acetyl thiazole

thiazole-2-acetyl

2-ACETYL THIAZOLE

Methyl 2-thiazolyl ketone

PubChem9940

ACMC-1CG1J

KSC203Q4P

AC1Q1K09

1-Thiazol-2-ylmethanone

Thiazole, 2-acetyl

CTK1A3847

Ketone, methyl 2-thiazolyl

1-thiazol-2-ylethanone

W4783

SCHEMBL247631

STR03999

VT10038

T80017

16IGS5268I

HMS3039C05

ZINC164484

HE000473

DTXSID0030162

EN003135

Jsp004853

ZB008160

PS-5288

SY004958

SBB085685

AC-3209

CHEMBL1589555

2-Acetylthiazole, 99%

UNII-16IGS5268I

1-thiazol-2-yl-ethanone

1-(2-Thiazolyl)ethanone

M-6437

AN-13169

ST2416310

SC-02806

AJ-16174

AK-46781

TRA0078780

WTI-11915

ANW-25389

BR-46781

KB-13336

DSSTox_GSID_30162

CJ-02145

DSSTox_CID_10162

MFCD00005324

DSSTox_RID_78838

ZINC00164484

DB-020350

ST51053466

RTR-036241

CS-W008970

TR-036241

2-acetyl-1,3-thiazole

AM20090269

1-(thiazol-2-yl)ethanone

AKOS005259005

Q-100310

1-(2-thiazolyl)-ethanone

I09-0075

2-Acetylthiazole, >=99%, FG

MLS002415692

SMR001370882

FT-0610984

Tox21_303515

EN300-67228

Tox21_202054

Z1741957278

F0001-0826

NCGC00259603-01

NCGC00257353-01

NCGC00091718-02

NCGC00091718-01

24295-03-2

Ethanone, 1-(2-thiazolyl)-

1-(Thiazol-2-yl)ethan-1-one

Ketone, methyl 2-thiazolyl (7CI,8CI)

MolPort-000-145-926

CAS-24295-03-2

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

1-(1,3-Thiazol-2-yl)ethan-1-one

Microorganism:

Yes

IUPAC name

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

SMILES

CC(=O)C1=NC=CS1

Inchi

InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

Formula

C₅H₅NOS

PubChem ID

520108

Molweight

127.16

LogP

0.57

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Thiazoles ketones sulfur compounds nitrogen containing compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 161881

MS-MS Spectrum 97205

MS-MS Spectrum 161882

MS-MS Spectrum 97204

MS-MS Spectrum 97203

MS-MS Spectrum 161880

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Frederiksbergensis S24	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Veronii R02	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Streptomyces			Jones et al. eLife 2017;6:e21738.
Fungi	Fusarium Sp.			Dickschat et al. 2011
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Frederiksbergensis S24	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Veronii R02	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Streptomyces	YPD agar	GCxGC-TOFMS	no
Fungi	Fusarium Sp.			no
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No

2-methoxy-1,3-thiazole

Compound Details

Synonymous names

MJJRDTKNLLMJDJ-UHFFFAOYSA-N

2-Methoxythiazole

2-Methoxy thiazole

AC1LB31L

AC1Q57TR

KSC174C3J

ACMC-209cuy

W3176

M1753

CTK0H4134

SCHEMBL303744

AB09330

VT10108

RP08233

M2608G1

Thiazole, 2-methoxy-

STL414555

HE000326

Jsp006425

ZINC2381581

A808366

B-7271

CJ-08108

TRA0090071

ST2410103

AB0022336

SC-46438

AJ-34704

AK-46322

ANW-20936

KB-25065

BR-46322

DTXSID60341744

MFCD01631143

CS-W005816

2-Methoxy-1,3-thiazole

DB-021309

RTC-069084

TC-069084

ST51054020

AKOS006223670

I14-1097

Q-100170

FT-0637101

2-Methoxy-1,3-thiazole #

MCULE-3994738925

14542-13-3

2-Methoxy-1,3-thiazole, 97%

MolPort-000-139-596

Microorganism:

Yes

IUPAC name

2-methoxy-1,3-thiazole

SMILES

COC1=NC=CS1

Inchi

InChI=1S/C4H5NOS/c1-6-4-5-2-3-7-4/h2-3H,1H3

Formula

C₄H₅NOS

PubChem ID

575451

Molweight

115.15

LogP

1.16

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

thiazoles nitrogen containing compounds sulfur compounds ethers

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Pleurotus Sajor-caju	na	na	Ã‡aÄŸlarÄ±rmak et al., 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Pleurotus Sajor-caju	na	GC/MS	No

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

Mass-Spectra

Compound Details

Synonymous names

QCIOXFPPEGZRFY-UHFFFAOYSA-N

AC1LAVIQ

4-ETHYL-5-METHYLTHIAZOLE

CTK4J5883

Y1VY10Q33P

UNII-Y1VY10Q33P

HE155854

SCHEMBL5536598

Thiazole,4-ethyl-5-methyl-

AKOS006271815

Thiazole, 4-ethyl-5-methyl-

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

EINECS 257-904-5

52414-91-2

4-Ethyl-5-methyl-1,3-thiazole #

Microorganism:

Yes

IUPAC name

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

SMILES

CCC1=C(SC=N1)C

Inchi

InChI=1S/C6H9NS/c1-3-6-5(2)8-4-7-6/h4H,3H2,1-2H3

Formula

C₆H₉NS

PubChem ID

521384

Molweight

127.21

LogP

2.11

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Thiazoles sulfur compounds nitrogen compounds ethers

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Borchii		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Borchii			Yes

Results for: chemical Classification: Thiazole

1,3-benzothiazole

Compound Details

mVOC Specific Details

1,2-benzothiazol-3-one

Compound Details

mVOC Specific Details

1,3-thiazole

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

2-methoxy-1,3-thiazole

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

Results for:
chemical Classification: Thiazole