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

Systemtic Name: (2-oxidanylidene-2-pyrrolidin-1-yl-ethyl) 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: (2-oxo-2-pyrrolidin-1-yl-ethyl) 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid [2-oxo-2-(1-pyrrolidinyl)ethyl] ester IUPAC Name: (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid (2-keto-2-pyrrolidino-ethyl) ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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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)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H20N2O5S/c1-14-4-7-16(8-5-14)28-18-9-6-15(12-17(18)22(25)26)20(24)27-13-19(23)21-10-2-3-11-21/h4-9,12H,2-3,10-11,13H2,1H3