[2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Systemtic Name: [2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [2-(2-ethyl-6-methyl-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-(2-ethyl-6-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-ethyl-6-methylanilino)-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-(2-ethyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)C

InChI

InChI=1S/C21H22N2O4S/c1-3-14-6-4-5-13(2)20(14)23-19(25)12-27-21(26)15-7-8-17-16(11-15)22-18(24)9-10-28-17/h4-8,11H,3,9-10,12H2,1-2H3,(H,22,24)(H,23,25)