methyl 3-(2-methylsulfanylethyl)-2-[2-(phenylmethyl)sulfonylethanoylimino]-1,3-benzothiazole-6-carboxylate

Systemtic Name: methyl 3-(2-methylsulfanylethyl)-2-[2-(phenylmethyl)sulfonylethanoylimino]-1,3-benzothiazole-6-carboxylate Openeye Name: methyl 2-(2-benzylsulfonylacetyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate CAS Name: 3-[2-(methylthio)ethyl]-2-[1-oxo-2-(phenylmethyl)sulfonylethyl]imino-1,3-benzothiazole-6-carboxylic acid methyl ester IUPAC Name: methyl 2-(2-benzylsulfonylacetyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate Traditional Name: 2-(2-benzylsulfonylacetyl)imino-3-[2-(methylthio)ethyl]-1,3-benzothiazole-6-carboxylic acid methyl ester Formula: C21H22N2O5S3 MolecularWeight: 478.60478

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CS(=O)(=O)CC3=CC=CC=C3)S2)CCSC

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=NC(=O)CS(=O)(=O)CC3=CC=CC=C3)S2)CCSC

InChI

InChI=1S/C21H22N2O5S3/c1-28-20(25)16-8-9-17-18(12-16)30-21(23(17)10-11-29-2)22-19(24)14-31(26,27)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3