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

Systemtic Name: [1-[(2-chloranyl-5-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-(2-chloro-5-nitro-anilino)-1-methyl-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-(2-chloro-5-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C21H16ClN3O5S MolecularWeight: 457.88684

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

Isomeric SMILES

CC(C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)OC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

InChI

InChI=1S/C21H16ClN3O5S/c1-13(19(26)24-18-12-14(25(28)29)9-10-17(18)22)30-21(27)16-8-5-11-23-20(16)31-15-6-3-2-4-7-15/h2-13H,1H3,(H,24,26)