Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004241

Phytochemical name: Benzothiazole

Synonymous chemical names:
benzothiazole

External chemical identifiers:
CID:CID_7222, ChEMBL:CHEMBL510309, ChEBI:CHEBI:45993, ZINC:ZINC000000019726, FDASRS:G5BW2593EP, SureChEMBL:SCHEMBL8430, MolPort-001-779-851

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Chemical structure information

SMILES:
c1ccc2c(c1)scn2

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

InChIKey:
IOJUPLGTWVMSFF-UHFFFAOYSA-N

DeepSMILES:
cccccc6)scn5

Functional groups:
cnc, csc

Link to spectral information:
MSBNK-UFZ-WANA042101AD6CPH, MSBNK-Eawag-EA034313, MSBNK-UFZ-UF420801, MSBNK-UFZ-UF420802, MSBNK-UFZ-UF420803, MSBNK-UFZ-WANA042103B085PH, MSBNK-UFZ-WANA042125AF82PH, MSBNK-UFZ-WANA042111C9CFPH, MSBNK-UFZ-WANA042113D9F1PH, MSBNK-UFZ-WANA0421155BE0PH, MSBNK-UFZ-WANA0421213166PH, MSBNK-UFZ-WANA0421237762PH, MSBNK-Eawag-EA034312, MSBNK-UFZ-WANA042105070APH, MSBNK-Eawag-EA034311, MSBNK-Athens_Univ-AU405608, MSBNK-Eawag-EA034309, MSBNK-Antwerp_Univ-AN124202, MSBNK-Antwerp_Univ-AN124204, MSBNK-Antwerp_Univ-AN124208, MSBNK-Athens_Univ-AU405606, MSBNK-CASMI_2016-SM882102, MSBNK-Eawag-EA034302, MSBNK-Eawag-EA034310, MSBNK-Eawag-EA034304, MSBNK-Eawag-EA034305, MSBNK-Eawag-EA034306, MSBNK-Eawag-EA034307, MSBNK-Eawag-EA034308, MSBNK-Eawag-EA034303

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2scnc2c1

Scaffold Graph/Node level:
C1CCC2SCNC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzothiazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Phenazine alkaloids

NP-Likeness score: -1.927

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Chemical structure download