[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C24H26N2O5S2 MolecularWeight: 486.60364

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)CCCSC3=NC4=CC=CC=C4S3)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)CCCSC3=NC4=CC=CC=C4S3)OC

InChI

InChI=1S/C24H26N2O5S2/c1-29-19-12-16-9-10-26(14-17(16)13-20(19)30-2)22(27)15-31-23(28)8-5-11-32-24-25-18-6-3-4-7-21(18)33-24/h3-4,6-7,12-13H,5,8-11,14-15H2,1-2H3