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

Systemtic Name: [2-[2-(3-chlorophenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-(3-chlorophenyl)ethylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[2-(3-chlorophenyl)ethylamino]-2-keto-ethyl] ester Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC(=CC=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC(=CC=C2)Cl)[N+](=O)[O-]

InChI

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