[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 3-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]propanoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 3-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]propanoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoate CAS Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoate Traditional Name: 3-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]propionic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H21N3O5S MolecularWeight: 427.47354

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)CCNC3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)CCNC3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H21N3O5S/c25-19(24-12-10-15-5-1-2-6-16(15)13-24)14-29-20(26)9-11-22-21-17-7-3-4-8-18(17)30(27,28)23-21/h1-8H,9-14H2,(H,22,23)