[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate CAS Name: 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Traditional Name: 4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C20H17N3O4S MolecularWeight: 395.43168

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC2=C(C=C(C=C2)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3)NC1=O

Isomeric SMILES

C1CSC2=C(C=C(C=C2)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3)NC1=O

InChI

InChI=1S/C20H17N3O4S/c21-9-10-23(15-4-2-1-3-5-15)19(25)13-27-20(26)14-6-7-17-16(12-14)22-18(24)8-11-28-17/h1-7,12H,8,10-11,13H2,(H,22,24)