2-[2-(1,3-benzothiazol-2-ylmethyl)-4-methoxycarbonyl-1,3-bis(oxidanylidene)isoquinolin-4-yl]ethanoic acid

Systemtic Name: 2-[2-(1,3-benzothiazol-2-ylmethyl)-4-methoxycarbonyl-1,3-bis(oxidanylidene)isoquinolin-4-yl]ethanoic acid Openeye Name: 2-[2-(1,3-benzothiazol-2-ylmethyl)-4-methoxycarbonyl-1,3-dioxo-4-isoquinolyl]acetic acid CAS Name: 2-[2-(1,3-benzothiazol-2-ylmethyl)-4-methoxycarbonyl-1,3-dioxo-4-isoquinolinyl]acetic acid IUPAC Name: 2-[2-(1,3-benzothiazol-2-ylmethyl)-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid Traditional Name: 2-[2-(1,3-benzothiazol-2-ylmethyl)-4-carbomethoxy-1,3-diketo-4-isoquinolyl]acetic acid Formula: C21H16N2O6S MolecularWeight: 424.42654

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1(C2=CC=CC=C2C(=O)N(C1=O)CC3=NC4=CC=CC=C4S3)CC(=O)O

Isomeric SMILES

COC(=O)C1(C2=CC=CC=C2C(=O)N(C1=O)CC3=NC4=CC=CC=C4S3)CC(=O)O

InChI

InChI=1S/C21H16N2O6S/c1-29-20(28)21(10-17(24)25)13-7-3-2-6-12(13)18(26)23(19(21)27)11-16-22-14-8-4-5-9-15(14)30-16/h2-9H,10-11H2,1H3,(H,24,25)