[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-propan-2-ylbenzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-propan-2-ylbenzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-isopropylbenzoate CAS Name: 4-propan-2-ylbenzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-propan-2-ylbenzoate Traditional Name: 4-isopropylbenzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(C=C2)C(C)C)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC=C(C=C2)C(C)C)C)SC#N

InChI

InChI=1S/C21H22N2O3S/c1-13(2)16-5-7-17(8-6-16)21(25)26-11-19(24)23-20-14(3)9-18(27-12-22)10-15(20)4/h5-10,13H,11H2,1-4H3,(H,23,24)