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

Systemtic Name: 2-[3-(1,3-benzothiazol-2-yl)-1-methyl-5-(trifluoromethyl)isoquinolin-4-yl]ethanoic acid Openeye Name: 2-[3-(1,3-benzothiazol-2-yl)-1-methyl-5-(trifluoromethyl)-4-isoquinolyl]acetic acid CAS Name: 2-[3-(1,3-benzothiazol-2-yl)-1-methyl-5-(trifluoromethyl)-4-isoquinolinyl]acetic acid IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-1-methyl-5-(trifluoromethyl)isoquinolin-4-yl]acetic acid Traditional Name: 2-[3-(1,3-benzothiazol-2-yl)-1-methyl-5-(trifluoromethyl)-4-isoquinolyl]acetic acid Formula: C20H13F3N2O2S MolecularWeight: 402.38963

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C2=C1C=CC=C2C(F)(F)F)CC(=O)O)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=NC(=C(C2=C1C=CC=C2C(F)(F)F)CC(=O)O)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H13F3N2O2S/c1-10-11-5-4-6-13(20(21,22)23)17(11)12(9-16(26)27)18(24-10)19-25-14-7-2-3-8-15(14)28-19/h2-8H,9H2,1H3,(H,26,27)