[2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 3-(1-phenylpyrazol-4-yl)propanoate CAS Name: 3-(1-phenyl-4-pyrazolyl)propanoic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate Traditional Name: 3-(1-phenylpyrazol-4-yl)propionic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)COC(=O)CCC2=CN(N=C2)C3=CC=CC=C3

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)COC(=O)CCC2=CN(N=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H21N3O3S/c1-28-19-9-5-6-17(12-19)23-20(25)15-27-21(26)11-10-16-13-22-24(14-16)18-7-3-2-4-8-18/h2-9,12-14H,10-11,15H2,1H3,(H,23,25)