69716835 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 48 49 50 51 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 21 21 21 23 23 24 24 24 25 25 26 26 27 27 28 28 12 14 13 20 29 8 10 22 51 22 17 20 9 22 30 19 31 32 11 16 15 21 15 18 14 17 33 34 35 18 36 24 37 38 39 40 23 41 42 43 25 26 44 45 46 27 47 28 48 29 49 29 50 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 8 4 9 22 30 3 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 48 49 50 51 3.732 5.4071 7.4492 3.732 5.4641 3.732 4.0981 4.5981 5.4641 3.732 2.866 3.732 4.5981 4.5981 2.866 4.5981 3.7891 4.5981 6.3301 5.0981 2 4.5981 5.6859 2.838 6.6804 5.2791 7.2682 5.8669 6.8614 4.0611 5.0656 5.8626 5.2087 4.8101 2.3291 5.135 5.135 6.6401 6.8671 6.0201 2.31 1.4631 1.69 3.0296 2.2484 2.6464 6.9326 4.6625 7.8848 5.6147 5.4641 -0.1725 -2.2603 -6.4474 3.8274 5.8275 5.8275 -3.2114 4.3275 3.8274 2.8274 2.3274 0.8275 -1.6726 -0.6725 1.3274 2.3274 -2.2603 1.3274 4.3275 -3.2114 2.8274 5.3275 -4.0204 -1.9513 -3.9159 -4.934 -4.7249 -5.743 -5.6384 4.6374 3.3525 3.3525 -0.7802 -0.0899 1.0174 2.6374 1.0174 3.7905 4.6374 4.8644 3.3644 3.1374 2.2905 -1.3617 -1.7597 -2.541 -3.3495 -4.9988 -4.6601 -6.3094 6.4474 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 10 10 11 12 12 13 16 23 23 25 26 27 28 13 20 17 20 9 11 16 15 15 18 17 18 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A310060000000000000000000000000016000000030600000000000000001D000001F04000800000C1CA5DE0AB28F92081608AC0324F24C0282F8A061283808983D764C980D26B2E4B11F867828E4C011EBA80790C0200E00800080000800000100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[2-(4-fluorophenyl)-4-methyl-5-thiazolyl]methylthio]-2-methylphenoxy]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[2-(4-fluorophenyl)-4-methyl-thiazol-5-yl]methylthio]-2-methyl-phenoxy]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22FNO3S2/c1-4-18(22(25)26)27-19-10-9-17(11-13(19)2)28-12-20-14(3)24-21(29-20)15-5-7-16(23)8-6-15/h5-11,18H,4,12H2,1-3H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QNOMBYLCWSBGEI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.10251407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22FNO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)F)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.10251407 29 1 0 1 0 0 0 0 1 -1