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

Systemtic Name: [2-[4-(acetamidomethyl)phenyl]-2-oxidanylidene-ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [2-[4-(acetamidomethyl)phenyl]-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-[4-(acetamidomethyl)phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(acetamidomethyl)phenyl]-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-[4-(acetamidomethyl)phenyl]-2-keto-ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

CC(=O)NCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C21H20N2O5S/c1-13(24)22-11-14-2-4-15(5-3-14)18(25)12-28-21(27)16-6-7-19-17(10-16)23-20(26)8-9-29-19/h2-7,10H,8-9,11-12H2,1H3,(H,22,24)(H,23,26)