[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(3-methylphenyl)carbonylamino]ethanoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(3-methylphenyl)carbonylamino]ethanoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-[(3-methylbenzoyl)amino]acetate CAS Name: 2-[[(3-methylphenyl)-oxomethyl]amino]acetic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate Traditional Name: 2-(m-toluoylamino)acetic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NCC(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NCC(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

InChI

InChI=1S/C21H21N3O4S/c1-13-5-4-6-16(7-13)21(27)23-10-19(26)28-11-18(25)24-20-14(2)8-17(29-12-22)9-15(20)3/h4-9H,10-11H2,1-3H3,(H,23,27)(H,24,25)