2-[4-methyl-1,3-bis(oxidanylidene)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]ethanoic acid

Systemtic Name: 2-[4-methyl-1,3-bis(oxidanylidene)-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]ethanoic acid Openeye Name: 2-[4-methyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-isoquinolyl]acetic acid CAS Name: 2-[4-methyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-isoquinolinyl]acetic acid IUPAC Name: 2-[4-methyl-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinolin-4-yl]acetic acid Traditional Name: 2-[1,3-diketo-4-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-isoquinolyl]acetic acid Formula: C21H15F3N2O4S MolecularWeight: 448.41501

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2C(=O)N(C1=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O

Isomeric SMILES

CC1(C2=CC=CC=C2C(=O)N(C1=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O

InChI

InChI=1S/C21H15F3N2O4S/c1-20(9-17(27)28)13-5-3-2-4-12(13)18(29)26(19(20)30)10-16-25-14-8-11(21(22,23)24)6-7-15(14)31-16/h2-8H,9-10H2,1H3,(H,27,28)