2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)thio]-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)thio]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C21H20N2O4S2 MolecularWeight: 428.5245

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)N=C(S2)SCC(=O)N3CC4=CC=CC=C4CC3C(=O)O

Isomeric SMILES

CCOC1=CC2=C(C=C1)N=C(S2)SCC(=O)N3CC4=CC=CC=C4CC3C(=O)O

InChI

InChI=1S/C21H20N2O4S2/c1-2-27-15-7-8-16-18(10-15)29-21(22-16)28-12-19(24)23-11-14-6-4-3-5-13(14)9-17(23)20(25)26/h3-8,10,17H,2,9,11-12H2,1H3,(H,25,26)