[(1S)-2-[(2-bromanyl-4-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [(1S)-2-[(2-bromanyl-4-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [(1S)-2-(2-bromo-4-nitro-anilino)-2-oxo-1-phenyl-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] ester IUPAC Name: [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [(1S)-2-(2-bromo-4-nitro-anilino)-2-keto-1-phenyl-ethyl] ester Formula: C21H16BrN3O5S MolecularWeight: 502.33784

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC=N1)C(=O)OC(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Br

Isomeric SMILES

CSC1=C(C=CC=N1)C(=O)O[C@@H](C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Br

InChI

InChI=1S/C21H16BrN3O5S/c1-31-20-15(8-5-11-23-20)21(27)30-18(13-6-3-2-4-7-13)19(26)24-17-10-9-14(25(28)29)12-16(17)22/h2-12,18H,1H3,(H,24,26)/t18-/m0/s1