ethyl 4-[(4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperazine-1-carboxylate CAS Name: 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperazine-1-carboxylate Traditional Name: 4-[(4-keto-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperazine-1-carboxylic acid ethyl ester Formula: C16H21N3O5S2 MolecularWeight: 399.48504

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C16H21N3O5S2/c1-2-24-16(21)18-6-8-19(9-7-18)26(22,23)12-3-4-14-13(11-12)17-15(20)5-10-25-14/h3-4,11H,2,5-10H2,1H3,(H,17,20)