ethyl 5-[(2,5-dimethylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate

Systemtic Name: ethyl 5-[(2,5-dimethylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate Openeye Name: ethyl 5-[(2,5-dimethylphenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylate CAS Name: 5-[(2,5-dimethylphenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate Traditional Name: 5-(2,5-dimethylbenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxylic acid ethyl ester Formula: C25H23NO3S MolecularWeight: 417.52002

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=C(C=CC(=C4)C)C

Isomeric SMILES

CCOC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=C(C=CC(=C4)C)C

InChI

InChI=1S/C25H23NO3S/c1-4-29-25(28)18-11-12-23-21(14-18)26(15-19-13-16(2)9-10-17(19)3)24(27)20-7-5-6-8-22(20)30-23/h5-14H,4,15H2,1-3H3