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

Systemtic Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylic acid Openeye Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylic acid CAS Name: 5-[[4-(methylthio)phenyl]methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid IUPAC Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid Traditional Name: 6-keto-5-[4-(methylthio)benzyl]benzo[b][1,4]benzothiazepine-3-carboxylic acid Formula: C22H17NO3S2 MolecularWeight: 407.50528

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)O)SC4=CC=CC=C4C2=O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)O)SC4=CC=CC=C4C2=O

InChI

InChI=1S/C22H17NO3S2/c1-27-16-9-6-14(7-10-16)13-23-18-12-15(22(25)26)8-11-20(18)28-19-5-3-2-4-17(19)21(23)24/h2-12H,13H2,1H3,(H,25,26)