2-(4-oxidanylidene-3H-phthalazin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid

Systemtic Name: 2-(4-oxidanylidene-3H-phthalazin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid Openeye Name: 2-(4-oxo-3H-phthalazin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid CAS Name: 2-(4-oxo-3H-phthalazin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid IUPAC Name: 2-(4-oxo-3H-phthalazin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoic acid Traditional Name: 2-(4-keto-3H-phthalazin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propionic acid Formula: C19H12F3N3O3S MolecularWeight: 419.37709

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=NNC2=O)C(CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=NNC2=O)C(CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)C(=O)O

InChI

InChI=1S/C19H12F3N3O3S/c20-19(21,22)9-5-6-14-13(7-9)23-15(29-14)8-12(18(27)28)16-10-3-1-2-4-11(10)17(26)25-24-16/h1-7,12H,8H2,(H,25,26)(H,27,28)