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

Systemtic Name: [2-(3,4-dimethoxyphenyl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: [2-(3,4-dimethoxyphenyl)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic acid [2-(3,4-dimethoxyphenyl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid [2-(3,4-dimethoxyphenyl)-2-keto-ethyl] ester Formula: C21H21NO5S MolecularWeight: 399.46014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21NO5S/c1-25-17-11-10-14(12-18(17)26-2)16(23)13-27-21(24)9-5-8-20-22-15-6-3-4-7-19(15)28-20/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3