methyl (3R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl (3R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl (3R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-[2-(1,3-benzothiazol-2-ylthio)-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl (3R)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-[2-(1,3-benzothiazol-2-ylthio)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C20H18N2O3S2 MolecularWeight: 398.49852

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC2=CC=CC=C2CN1C(=O)CSC3=NC4=CC=CC=C4S3

Isomeric SMILES

COC(=O)[C@H]1CC2=CC=CC=C2CN1C(=O)CSC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H18N2O3S2/c1-25-19(24)16-10-13-6-2-3-7-14(13)11-22(16)18(23)12-26-20-21-15-8-4-5-9-17(15)27-20/h2-9,16H,10-12H2,1H3/t16-/m1/s1