69590831 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 52 53 16 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 6 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 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 18 18 19 20 20 20 21 22 23 25 25 26 26 27 27 28 28 28 29 29 29 30 31 33 33 33 17 20 21 23 32 32 32 10 12 24 33 24 22 23 13 14 34 12 15 16 18 24 35 36 15 37 38 17 39 19 19 40 41 21 42 43 22 28 25 26 27 30 44 31 45 46 47 48 30 31 32 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 10 6 13 14 34 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 52 53 10.288 7.6408 2 2.8942 3.0956 13.8181 17.2822 16.4162 7.4779 14.6841 12.9521 12.9521 15.5502 14.6841 13.8181 12.0582 11.1521 12.0582 11.1521 9.42 8.556 8.4553 6.9746 16.4162 5.9797 5.5694 5.395 9.201 3.9898 4.5745 4.4001 2.9949 18.1482 14.6841 15.1516 15.9487 15.2211 13.8181 12.0653 12.0653 10.6163 9.0197 9.8167 5.9319 5.6494 9.6141 9.6633 8.7879 4.3201 4.0376 18.4582 18.6852 17.8382 0.1955 -0.2011 0.0412 1.1368 -0.853 -1.8287 -1.8287 -0.3287 1.4088 -1.3287 -0.3287 -1.3287 -1.8287 -0.3287 0.1713 0.206 -0.3079 -1.8633 -1.3495 -0.3012 0.2022 1.1971 0.5447 -1.3287 0.444 -0.468 1.2552 1.8633 0.2426 -0.5687 1.1546 0.1419 -1.3287 -1.9487 -2.3036 -2.3036 -0.0187 0.7913 0.8259 -2.4833 -1.6616 -0.7746 -0.7777 -0.971 1.8207 1.401 2.2764 2.3257 -1.1341 1.6575 -1.8656 -1.0187 -0.7917 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 11 11 12 16 17 18 21 25 25 26 27 29 29 21 23 22 23 13 12 16 18 17 19 19 22 26 27 30 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A318060000000000000000000000000016000000030608000000000000081D000001F04000000000C1CA5DE12B28F92081408AC0324F24C0082F8A061283808983D364C980C26B6E4B11B863828E5E011E8A80790C0200E40800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]-2H-chromen-2-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]-2H-1-benzopyran-2-yl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2<I>H</I>-chromen-2-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2H-chromen-2-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2H-chromen-2-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]-2H-chromen-2-yl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H20F3NO3S2/c1-14-21(33-23(28-14)15-3-6-17(7-4-15)24(25,26)27)13-32-19-9-10-20-16(11-19)5-8-18(31-20)12-22(29)30-2/h3-11,18H,12-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WERRKXWNIUNGHC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.08367033 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H20F3NO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(C=C4)CC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(C=C4)CC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.08367033 33 1 0 1 0 0 0 0 1 -1