CHEBI:45993 - benzothiazole

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ChEBI Name benzothiazole
ChEBI ID CHEBI:45993
Definition An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C7H5NS
Net Charge 0
Average Mass 135.18734
Monoisotopic Mass 135.014
InChI InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey IOJUPLGTWVMSFF-UHFFFAOYSA-N
SMILES c1ccc2scnc2c1
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
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ChEBI Ontology
Outgoing benzothiazole (CHEBI:45993) has role environmental contaminant (CHEBI:78298)
benzothiazole (CHEBI:45993) has role plant metabolite (CHEBI:76924)
benzothiazole (CHEBI:45993) has role xenobiotic (CHEBI:35703)
benzothiazole (CHEBI:45993) is a benzothiazoles (CHEBI:37947)
Incoming 2-methylthio-1,3-benzothiazole (CHEBI:1217) has parent hydride benzothiazole (CHEBI:45993)
2-hydroxybenzothiazole (CHEBI:115196) is a benzothiazole (CHEBI:45993)
IUPAC Name
1,3-benzothiazole
Synonyms Sources
1-Thia-3-azaindene ChemIDplus
Benzosulfonazole ChemIDplus
Benzothiazol NIST Chemistry WebBook
BENZOTHIAZOLE PDBeChem
BT ChEBI
Manual Xrefs Databases
Benzothiazole Wikipedia
c1128 UM-BBD
DB08624 DrugBank
HMDB0032930 HMDB
THZ PDBeChem
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Registry Numbers Types Sources
109468 Beilstein Registry Number Beilstein
109468 Reaxys Registry Number Reaxys
95-16-9 CAS Registry Number ChemIDplus
95-16-9 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
15750776 PubMed citation Europe PMC
18568896 PubMed citation Europe PMC
23500410 PubMed citation Europe PMC
24248888 PubMed citation Europe PMC
Last Modified
18 November 2014
General Comments
2014-02-17 Benzothiazole has been isolated from cranberries.
2014-10-29 Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag