[1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-phenylsulfanylpropanoate

Systemtic Name: [1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-phenylsulfanylpropanoate Openeye Name: [2-(2-chloro-5-nitro-anilino)-1-methyl-2-oxo-ethyl] 3-phenylsulfanylpropanoate CAS Name: 3-(phenylthio)propanoic acid [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate Traditional Name: 3-(phenylthio)propionic acid [2-(2-chloro-5-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C18H17ClN2O5S MolecularWeight: 408.85598

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)CCSC2=CC=CC=C2

Isomeric SMILES

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)CCSC2=CC=CC=C2

InChI

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