[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(5-methylpyrazol-1-yl)benzoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-(5-methylpyrazol-1-yl)benzoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-(5-methylpyrazol-1-yl)benzoate CAS Name: 4-(5-methyl-1-pyrazolyl)benzoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate Traditional Name: 4-(5-methylpyrazol-1-yl)benzoic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C21H18N4O3S MolecularWeight: 406.45762

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=C3)SC#N)C

Isomeric SMILES

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=C3)SC#N)C

InChI

InChI=1S/C21H18N4O3S/c1-14-11-18(29-13-22)7-8-19(14)24-20(26)12-28-21(27)16-3-5-17(6-4-16)25-15(2)9-10-23-25/h3-11H,12H2,1-2H3,(H,24,26)