Summary

IMPPAT Phytochemical identifier: IMPHY009774

Phytochemical name: Benzothiazole

Synonymous chemical names:
benzothiazole

External chemical identifiers:
CID:7222, ChEMBL:CHEMBL510309, 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

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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