[2-[(2,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-[(2,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(2,5-dimethoxyanilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(2,5-dimethoxyanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(2,5-dimethoxyanilino)-2-keto-ethyl] ester Formula: C21H22N2O5S2 MolecularWeight: 446.53978

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

COC1=CC(=C(C=C1)OC)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H22N2O5S2/c1-26-14-9-10-17(27-2)16(12-14)22-19(24)13-28-20(25)8-5-11-29-21-23-15-6-3-4-7-18(15)30-21/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,22,24)