5-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate

Systemtic Name: 5-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate Openeye Name: 5-[(2-chloro-6-fluoro-phenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylate CAS Name: 5-[(2-chloro-6-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylate IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate Traditional Name: 5-(2-chloro-6-fluoro-benzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxylate Formula: C21H12ClFNO3S- MolecularWeight: 412.841283

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C3=C(S2)C=CC(=C3)C(=O)[O-])CC4=C(C=CC=C4Cl)F

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C3=C(S2)C=CC(=C3)C(=O)[O-])CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C21H13ClFNO3S/c22-15-5-3-6-16(23)14(15)11-24-17-10-12(21(26)27)8-9-19(17)28-18-7-2-1-4-13(18)20(24)25/h1-10H,11H2,(H,26,27)/p-1