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

Systemtic Name: [2-[2-(2-methylphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-(o-tolyl)ethylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[2-(o-tolyl)ethylamino]ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CCNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CCNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O5S/c1-13-5-3-4-6-14(13)9-10-20-18(22)12-26-19(23)15-7-8-17(27-2)16(11-15)21(24)25/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)