[2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(1H-pyrrol-2-yl)ethyl] 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-oxo-2-(1H-pyrrol-2-yl)ethyl] ester IUPAC Name: [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid [2-keto-2-(1H-pyrrol-2-yl)ethyl] ester Formula: C20H16N2O5S MolecularWeight: 396.41644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CN3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CN3)[N+](=O)[O-]

InChI

InChI=1S/C20H16N2O5S/c1-13-4-7-15(8-5-13)28-19-9-6-14(11-17(19)22(25)26)20(24)27-12-18(23)16-3-2-10-21-16/h2-11,21H,12H2,1H3