[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-(5-methylpyrazol-1-yl)benzoate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-(5-methylpyrazol-1-yl)benzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate CAS Name: 4-(5-methyl-1-pyrazolyl)benzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate Traditional Name: 4-(5-methylpyrazol-1-yl)benzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC=C(C=C2)N3C(=CC=N3)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)COC(=O)C2=CC=C(C=C2)N3C(=CC=N3)C

InChI

InChI=1S/C22H23N3O3S/c1-16-3-9-20(10-4-16)29-14-13-23-21(26)15-28-22(27)18-5-7-19(8-6-18)25-17(2)11-12-24-25/h3-12H,13-15H2,1-2H3,(H,23,26)