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

Systemtic Name: ethyl 5-[(4-methylsulfanylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate Openeye Name: ethyl 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylate CAS Name: 5-[[4-(methylthio)phenyl]methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate Traditional Name: 6-keto-5-[4-(methylthio)benzyl]benzo[b][1,4]benzothiazepine-3-carboxylic acid ethyl ester Formula: C24H21NO3S2 MolecularWeight: 435.55844

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H21NO3S2/c1-3-28-24(27)17-10-13-22-20(14-17)25(15-16-8-11-18(29-2)12-9-16)23(26)19-6-4-5-7-21(19)30-22/h4-14H,3,15H2,1-2H3