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

Systemtic Name: [2-[[4-(3,4-dimethylphenyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-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-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-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=CC=[N+]3[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)SC2=CC=C(C=C2)NC(=O)COC(=O)C3=CC=CC=[N+]3[O-])C

InChI

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