[2-[[4-(3,4-dimethylphenyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[[4-(3,4-dimethylphenyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[4-[(3,4-dimethylphenyl)thio]anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[4-[(3,4-dimethylphenyl)thio]anilino]-2-keto-ethyl] ester Formula: C22H20N2O4S MolecularWeight: 408.4702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SC2=CC=C(C=C2)NC(=O)COC(=O)C3=CC=[N+](C=C3)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)SC2=CC=C(C=C2)NC(=O)COC(=O)C3=CC=[N+](C=C3)[O-])C

InChI

InChI=1S/C22H20N2O4S/c1-15-3-6-20(13-16(15)2)29-19-7-4-18(5-8-19)23-21(25)14-28-22(26)17-9-11-24(27)12-10-17/h3-13H,14H2,1-2H3,(H,23,25)