[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylate CAS Name: 3-(3-methoxyphenyl)-1-phenyl-4-pyrazolecarboxylic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate Traditional Name: 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C27H22N4O4S MolecularWeight: 498.55298

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=NN(C=C2C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)C4=CC=CC=C4

Isomeric SMILES

COC1=CC=CC(=C1)C2=NN(C=C2C(=O)OCC(=O)NC3=CC=CC=C3SCC#N)C4=CC=CC=C4

InChI

InChI=1S/C27H22N4O4S/c1-34-21-11-7-8-19(16-21)26-22(17-31(30-26)20-9-3-2-4-10-20)27(33)35-18-25(32)29-23-12-5-6-13-24(23)36-15-14-28/h2-13,16-17H,15,18H2,1H3,(H,29,32)