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

Systemtic Name: methyl 5-[(3-nitrophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate Openeye Name: methyl 5-[(3-nitrophenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylate CAS Name: 5-[(3-nitrophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid methyl ester IUPAC Name: methyl 5-[(3-nitrophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate Traditional Name: 6-keto-5-(3-nitrobenzyl)benzo[b][1,4]benzothiazepine-3-carboxylic acid methyl ester Formula: C22H16N2O5S MolecularWeight: 420.43784

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2CC4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H16N2O5S/c1-29-22(26)15-9-10-20-18(12-15)23(13-14-5-4-6-16(11-14)24(27)28)21(25)17-7-2-3-8-19(17)30-20/h2-12H,13H2,1H3