[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 1-phenylcyclopentane-1-carboxylate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 1-phenylcyclopentane-1-carboxylate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 1-phenylcyclopentanecarboxylate CAS Name: 1-phenyl-1-cyclopentanecarboxylic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate Traditional Name: 1-phenylcyclopentanecarboxylic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C22H22N2O3S MolecularWeight: 394.48668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2(CCCC2)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C2(CCCC2)C3=CC=CC=C3

InChI

InChI=1S/C22H22N2O3S/c1-16-13-18(28-15-23)9-10-19(16)24-20(25)14-27-21(26)22(11-5-6-12-22)17-7-3-2-4-8-17/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,25)