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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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