[2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate

Systemtic Name: [2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate Openeye Name: [2-(2-ethyl-6-methyl-anilino)-2-oxo-ethyl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate CAS Name: 3-(1,3-benzothiazol-2-ylthio)propanoic acid [2-(2-ethyl-6-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-ylthio)propionic acid [2-(2-ethyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=O)COC(=O)CCSC2=NC3=CC=CC=C3S2)C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=O)COC(=O)CCSC2=NC3=CC=CC=C3S2)C

InChI

InChI=1S/C21H22N2O3S2/c1-3-15-8-6-7-14(2)20(15)23-18(24)13-26-19(25)11-12-27-21-22-16-9-4-5-10-17(16)28-21/h4-10H,3,11-13H2,1-2H3,(H,23,24)