methyl 2-[4-(4-methylphenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 2-[4-(4-methylphenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-[4-(p-tolylsulfanyl)butanoylamino]-1,3-benzothiazole-6-carboxylate CAS Name: 2-[[4-[(4-methylphenyl)thio]-1-oxobutyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-[4-(4-methylphenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate Traditional Name: 2-[4-(p-tolylthio)butanoylamino]-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C20H20N2O3S2 MolecularWeight: 400.5144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCC(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)SCCCC(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)OC

InChI

InChI=1S/C20H20N2O3S2/c1-13-5-8-15(9-6-13)26-11-3-4-18(23)22-20-21-16-10-7-14(19(24)25-2)12-17(16)27-20/h5-10,12H,3-4,11H2,1-2H3,(H,21,22,23)