methyl 3-(2-methylsulfanylethyl)-2-(3-phenylpropanoylimino)-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 3-(2-methylsulfanylethyl)-2-(3-phenylpropanoylimino)-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 3-(2-methylsulfanylethyl)-2-(3-phenylpropanoylimino)-1,3-benzothiazole-6-carboxylate CAS Name: 3-[2-(methylthio)ethyl]-2-(1-oxo-3-phenylpropyl)imino-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 3-(2-methylsulfanylethyl)-2-(3-phenylpropanoylimino)-1,3-benzothiazole-6-carboxylate Traditional Name: 2-hydrocinnamoylimino-3-[2-(methylthio)ethyl]-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CCC3=CC=CC=C3)S2)CCSC

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CCC3=CC=CC=C3)S2)CCSC

InChI

InChI=1S/C21H22N2O3S2/c1-26-20(25)16-9-10-17-18(14-16)28-21(23(17)12-13-27-2)22-19(24)11-8-15-6-4-3-5-7-15/h3-7,9-10,14H,8,11-13H2,1-2H3