[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 2-chloranyl-5-nitro-benzoate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 2-chloranyl-5-nitro-benzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H17ClN2O5S/c1-12-2-5-14(6-3-12)27-9-8-20-17(22)11-26-18(23)15-10-13(21(24)25)4-7-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,20,22)