[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-ethoxy-3-nitro-benzoate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-ethoxy-3-nitro-benzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 4-ethoxy-3-nitro-benzoate CAS Name: 4-ethoxy-3-nitrobenzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate Traditional Name: 4-ethoxy-3-nitro-benzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C20H22N2O6S MolecularWeight: 418.46348

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSC2=CC=C(C=C2)C)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)OCC(=O)NCCSC2=CC=C(C=C2)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O6S/c1-3-27-18-9-6-15(12-17(18)22(25)26)20(24)28-13-19(23)21-10-11-29-16-7-4-14(2)5-8-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)