Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014601

Phytochemical name: 2-(Methylthio)benzothiazole

Synonymous chemical names:
2-methyl-thio-benzothiazole

External chemical identifiers:
CID:CID_11989, ChEMBL:CHEMBL1303065, ChEBI: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

Link to spectral information:
MSBNK-Eawag-EQ364609, MSBNK-Keio_Univ-KO003552, MSBNK-Keio_Univ-KO003553, MSBNK-Keio_Univ-KO003554, MSBNK-Keio_Univ-KO003555, MSBNK-Keio_Univ-KO003556, MSBNK-UFZ-UF419801, MSBNK-UFZ-UF419803, MSBNK-UFZ-UF419804, MSBNK-UFZ-WANA036903B085PH, MSBNK-UFZ-WANA036905070APH, MSBNK-UFZ-WANA036911C9CFPH, MSBNK-UFZ-WANA036913D9F1PH, MSBNK-UFZ-WANA0369155BE0PH, MSBNK-UFZ-WANA0369213166PH, MSBNK-UFZ-WANA0369237762PH, MSBNK-UFZ-WANA036925AF82PH, MSBNK-Eawag-EQ364608, MSBNK-UFZ-WANA036901AD6CPH, MSBNK-Eawag-EQ364607, MSBNK-UFZ-UF419802, MSBNK-Eawag-EQ364605, MSBNK-Antwerp_Univ-AN124501, MSBNK-Antwerp_Univ-AN124502, MSBNK-Antwerp_Univ-AN124503, MSBNK-Antwerp_Univ-AN124504, MSBNK-Antwerp_Univ-AN124505, MSBNK-Antwerp_Univ-AN124506, MSBNK-Antwerp_Univ-AN124507, MSBNK-Antwerp_Univ-AN124509, MSBNK-Antwerp_Univ-AN124510, MSBNK-Antwerp_Univ-AN124508, MSBNK-Eawag-EQ364606, MSBNK-Antwerp_Univ-AN124512, MSBNK-Athens_Univ-AU405806, MSBNK-CASMI_2016-SM881701, MSBNK-Eawag-EQ364601, MSBNK-Eawag-EQ364602, MSBNK-Eawag-EQ364603, MSBNK-Eawag-EQ364604, MSBNK-Antwerp_Univ-AN124511

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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