2-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamoylsulfanylmethyl]benzoate

Systemtic Name: 2-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamoylsulfanylmethyl]benzoate Openeye Name: 2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamoylsulfanylmethyl]benzoate CAS Name: 2-[[[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-oxomethyl]thio]methyl]benzoate IUPAC Name: 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylsulfanylmethyl]benzoate Traditional Name: 2-[[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)carbamoylthio]methyl]benzoate Formula: C20H18N3O4S- MolecularWeight: 396.43962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)SCC3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)SCC3=CC=CC=C3C(=O)[O-]

InChI

InChI=1S/C20H19N3O4S/c1-13-17(18(24)23(22(13)2)15-9-4-3-5-10-15)21-20(27)28-12-14-8-6-7-11-16(14)19(25)26/h3-11H,12H2,1-2H3,(H,21,27)(H,25,26)/p-1