69496072 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 42 43 44 45 46 47 16 9 9 9 8 8 8 7 6 6 6 6 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 1 1 1 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 16 16 17 17 18 19 19 19 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 29 12 14 30 30 30 16 18 31 47 31 11 14 10 15 21 17 23 12 20 22 15 25 26 16 32 33 34 18 35 27 20 24 30 36 28 37 24 38 29 39 40 31 41 42 28 43 29 44 45 46 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 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 42 43 44 45 46 47 6.4103 2 2.366 3.366 8.4939 15.4939 13.9939 6.4103 11.4939 10.9939 5.4641 5.4641 12.9939 6.9939 12.4939 7.9939 9.9939 9.4939 3.732 4.5981 10.9939 4.5981 11.4939 3.732 13.9939 12.4939 9.9939 11.4939 10.9939 2.866 14.4939 12.8039 8.5765 7.8863 9.6839 4.5981 10.3739 4.5981 12.1139 3.1951 13.8863 14.5765 12.8039 9.6839 11.1839 11.3039 15.8039 -1.6708 0.634 -0.7321 1 -1.732 1.732 2.5981 -0.0613 0 -0.866 -0.366 -1.366 0.866 -0.866 0 -0.866 -0.866 -1.732 -0.366 0.134 0.866 -1.866 -1.732 -1.366 0.866 1.732 -2.5981 1.732 -2.5981 0.134 1.732 -0.5369 -0.654 -0.2554 -0.3291 0.754 0.866 -2.486 -1.732 -1.676 0.2554 0.654 2.269 -3.135 2.269 -3.135 2.269 8 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 9 10 10 11 11 12 13 13 17 18 19 19 21 22 23 26 27 12 14 11 14 15 21 17 23 12 20 22 15 26 18 27 20 24 28 24 29 28 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A31804000000000000000000000000001600000003060C000000000005801F400001F04000800000C0CA1DE1230CFB2081608AC0324F24C0483F8A0612A3848983D366C980E26B2E4B59B877828E4C011F8E80798C8F08E90000340000001002000068000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H16F3NO3S/c24-23(25,26)17-7-8-20-19(12-17)27-21(31-20)13-30-18-6-2-5-16(11-18)15-4-1-3-14(9-15)10-22(28)29/h1-9,11-12H,10,13H2,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZATMBLDYZVPFSS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.08029903 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H16F3NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)C2=CC(=CC=C2)OCC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)C2=CC(=CC=C2)OCC3=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 2021.05.07 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.08029903 31 0 0 0 0 0 0 0 1 -1