Summary

IMPPAT Phytochemical identifier: IMPHY002027

Phytochemical name: 2-(Methylthio)benzothiazole

Synonymous chemical names:
2-methyl-thio-benzothiazole

External chemical identifiers:
CID:11989, ChEMBL:CHEMBL1303065, ChEBI:1217, ZINC:ZINC000000156707, FDASRS:2748L341KY, SureChEMBL:SCHEMBL316415, MolPort-000-368-862

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Chemical structure information

SMILES:
CSc1nc2c(s1)cccc2

InChI:
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

InChIKey:
UTBVIMLZIRIFFR-UHFFFAOYSA-N

DeepSMILES:
CScnccs5)cccc6

Functional groups:
cSC, 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: -2.518

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Chemical structure download