[2-[(2-ethyl-6-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanylethanoate

Systemtic Name: [2-[(2-ethyl-6-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanylethanoate Openeye Name: [2-(2-ethyl-6-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-[2-oxo-2-(1-piperidyl)ethyl]sulfanylacetate CAS Name: 2-[[2-oxo-2-(1-piperidinyl)ethyl]thio]acetic acid [2-(2-ethyl-6-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-ethyl-6-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate Traditional Name: 2-[(2-keto-2-piperidino-ethyl)thio]acetic acid [2-(2-ethyl-6-methyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C21H27N3O4S2 MolecularWeight: 449.58678

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC(=C1)SC#N)C)NC(=O)COC(=O)CSCC(=O)N2CCCCC2

Isomeric SMILES

CCC1=C(C(=CC(=C1)SC#N)C)NC(=O)COC(=O)CSCC(=O)N2CCCCC2

InChI

InChI=1S/C21H27N3O4S2/c1-3-16-10-17(30-14-22)9-15(2)21(16)23-18(25)11-28-20(27)13-29-12-19(26)24-7-5-4-6-8-24/h9-10H,3-8,11-13H2,1-2H3,(H,23,25)