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

Systemtic Name: methyl 2-(7-nitro-3-oxidanylidene-4-phenethyl-5H-1,4-benzothiazepin-2-yl)ethanoate Openeye Name: methyl 2-(7-nitro-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetate CAS Name: 2-(7-nitro-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetic acid methyl ester IUPAC Name: methyl 2-(7-nitro-3-oxo-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetate Traditional Name: 2-(3-keto-7-nitro-4-phenethyl-5H-1,4-benzothiazepin-2-yl)acetic acid methyl ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)N(CC2=C(S1)C=CC(=C2)[N+](=O)[O-])CCC3=CC=CC=C3

Isomeric SMILES

COC(=O)CC1C(=O)N(CC2=C(S1)C=CC(=C2)[N+](=O)[O-])CCC3=CC=CC=C3

InChI

InChI=1S/C20H20N2O5S/c1-27-19(23)12-18-20(24)21(10-9-14-5-3-2-4-6-14)13-15-11-16(22(25)26)7-8-17(15)28-18/h2-8,11,18H,9-10,12-13H2,1H3