1613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 16 18 28 28 28 15 29 41 29 9 11 15 14 16 17 16 30 31 13 14 20 15 21 19 18 22 24 29 32 33 25 34 26 35 23 36 27 28 27 37 26 38 39 40 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7.3672 12.339 11.339 11.339 4.666 5.5321 6.3981 5.5321 5.5321 8.1719 6.3981 3.8 3.8 4.666 4.666 7.2641 8.839 8.339 4.666 2.9061 2.9061 9.839 10.339 8.839 2 2 9.839 11.339 5.5321 6.7966 5.9996 4.0555 4.454 2.9132 2.9132 10.149 8.529 1.4643 1.4643 10.149 4.9951 0.4163 0.2071 -0.7929 1.2071 2.905 -2.595 -1.095 1.405 0.405 1.8101 1.905 0.405 1.405 -0.095 1.905 1.405 1.0731 0.2071 -1.095 -0.1297 1.9397 1.0731 0.2071 -0.659 0.3842 1.4258 -0.659 0.2071 -1.595 2.38 2.38 -0.9873 -1.6776 -0.7496 2.5596 1.61 -1.1959 0.0721 1.7379 -1.1959 -2.905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 10 10 12 12 12 13 13 17 17 18 20 21 22 23 24 25 16 18 9 15 14 16 17 13 14 20 15 21 18 22 24 25 26 23 27 27 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 702 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B318040000000000000000000000000016000000030608000000000005881F400001F04080800000C08C1DE1430C9B2081208AC0325F25C0093F0A0650A385A983D3864D80860B2E09591946108648E00E8C98798C8B08E90000040001001002000008000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-1-phthalazinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-oxidanylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-keto-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BCSVCWVQNOXFGL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.05514691 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H12F3N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.05514691 29 0 0 0 0 0 0 0 1 -1