[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate

Systemtic Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate Openeye Name: [2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [2-keto-2-[2-(p-tolylthio)ethylamino]ethyl] ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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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

Isomeric SMILES

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

InChI

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