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

Systemtic Name: [2-[(3,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(3,4-dimethoxyanilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-(3,4-dimethoxyanilino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-(3,4-dimethoxyanilino)-2-keto-ethyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2)OC

Isomeric SMILES

COC1=C(C=C(C=C1)NC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2)OC

InChI

InChI=1S/C21H22N2O5S/c1-26-16-11-10-14(12-17(16)27-2)22-19(24)13-28-21(25)9-5-8-20-23-15-6-3-4-7-18(15)29-20/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,24)