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

Systemtic Name: [2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(2,5-dimethylanilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(2,5-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(2,5-dimethylanilino)-2-keto-ethyl] ester Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H22N2O3S2/c1-14-9-10-15(2)17(12-14)22-19(24)13-26-20(25)8-5-11-27-21-23-16-6-3-4-7-18(16)28-21/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,22,24)