(1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl) 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: (1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl) 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: (1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl) 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [1-oxo-1-(1-pyrrolidinyl)propan-2-yl] ester IUPAC Name: (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid (2-keto-1-methyl-2-pyrrolidino-ethyl) ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OC(C)C(=O)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OC(C)C(=O)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O5S/c1-14-5-8-17(9-6-14)29-19-10-7-16(13-18(19)23(26)27)21(25)28-15(2)20(24)22-11-3-4-12-22/h5-10,13,15H,3-4,11-12H2,1-2H3