2-(7-nitro-3-oxidanylidene-4-phenethyl-5H-1,4-benzothiazepin-2-yl)ethanoic acid

Systemtic Name: 2-(7-nitro-3-oxidanylidene-4-phenethyl-5H-1,4-benzothiazepin-2-yl)ethanoic acid Openeye Name: 2-(7-nitro-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetic acid CAS Name: 2-(7-nitro-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetic acid IUPAC Name: 2-(7-nitro-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetic acid Traditional Name: 2-(3-keto-7-nitro-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetic acid Formula: C19H18N2O5S MolecularWeight: 386.42162

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=CC(=C2)[N+](=O)[O-])SC(C(=O)N1CCC3=CC=CC=C3)CC(=O)O

Isomeric SMILES

C1C2=C(C=CC(=C2)[N+](=O)[O-])SC(C(=O)N1CCC3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C19H18N2O5S/c22-18(23)11-17-19(24)20(9-8-13-4-2-1-3-5-13)12-14-10-15(21(25)26)6-7-16(14)27-17/h1-7,10,17H,8-9,11-12H2,(H,22,23)