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

Systemtic Name: [2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate Openeye Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate CAS Name: 4-(5-methyl-1-pyrazolyl)benzoic acid [2-oxo-2-[2-(phenylthio)ethylamino]ethyl] ester IUPAC Name: [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate Traditional Name: 4-(5-methylpyrazol-1-yl)benzoic acid [2-keto-2-[2-(phenylthio)ethylamino]ethyl] ester Formula: C21H21N3O3S MolecularWeight: 395.47474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3

Isomeric SMILES

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NCCSC3=CC=CC=C3

InChI

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