[2-[(3-chloranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(3-chloranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(3-chloro-4-methyl-anilino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(3-chloro-4-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(3-chloro-4-methyl-anilino)-2-keto-ethyl] ester Formula: C17H15ClN2O5S MolecularWeight: 394.8294

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H15ClN2O5S/c1-10-3-5-12(8-13(10)18)19-16(21)9-25-17(22)11-4-6-15(26-2)14(7-11)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)