[2-[(4-methylphenyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(4-methylphenyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(p-tolylmethylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(4-methylphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[(4-methylbenzyl)amino]ethyl] ester Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O5S/c1-12-3-5-13(6-4-12)10-19-17(21)11-25-18(22)14-7-8-16(26-2)15(9-14)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)