ethyl 4-[(6-oxidanylidene-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonyl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(6-oxidanylidene-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonyl]piperazine-1-carboxylate Openeye Name: ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate CAS Name: 4-[oxo-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)methyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate Traditional Name: 4-(6-keto-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylic acid ethyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

InChI

InChI=1S/C21H21N3O4S/c1-2-28-21(27)24-11-9-23(10-12-24)20(26)14-7-8-18-16(13-14)22-19(25)15-5-3-4-6-17(15)29-18/h3-8,13H,2,9-12H2,1H3,(H,22,25)