69590779 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 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 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 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 24 24 25 25 26 26 26 27 27 27 28 29 32 32 32 14 16 15 22 31 31 31 12 21 30 32 30 20 22 11 12 13 17 33 34 18 14 35 19 16 20 36 37 21 38 19 39 40 26 30 23 24 25 28 41 29 42 43 44 45 28 29 31 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 48 49 50 10.288 7.6408 2 2.8942 3.0956 13.8181 16.4162 15.5502 7.4779 12.9521 13.8181 12.9521 12.0582 11.1521 8.556 9.42 14.6841 12.0582 11.1521 8.4553 14.6841 6.9746 5.9797 5.5694 5.395 9.201 3.9898 4.5745 4.4001 15.5502 2.9949 17.2822 14.2166 13.4196 12.0653 9.0197 9.8167 15.2211 12.0653 10.6163 5.9319 5.6494 9.6141 9.6633 8.7879 4.3201 4.0376 16.9722 17.8192 17.5922 0.6781 0.2816 0.5239 1.6195 -0.3704 -1.346 -0.846 -2.346 1.8914 0.154 0.654 -0.846 0.6887 0.1748 0.6848 0.1815 0.154 -1.3807 -0.8668 1.6797 -0.846 1.0273 0.9266 0.0147 1.7379 2.346 0.7252 -0.086 1.6372 -1.346 0.6246 -1.346 1.1289 1.1289 1.3086 -0.2919 -0.295 0.464 -2.0006 -1.1789 -0.4883 2.3033 1.8837 2.7591 2.8084 -0.6515 2.1402 -1.8829 -1.656 -0.8091 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 10 12 13 14 15 18 23 23 24 25 27 27 15 22 20 22 12 13 18 14 19 20 19 24 25 28 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 697 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A318060000000000000000000000000016000000030608000000000000081D000001F04000000000C0C85DE12B28F92081408AC0324F24C0282F8A061283808983C764CD80D26A2E4B11F863828E4C011EAA98790C0A00E40800080000800008100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]-4H-chromene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]-4H-1-benzopyran-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4<I>H</I>-chromene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4H-chromene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4H-chromene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]-4H-chromene-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H18F3NO3S2/c1-13-20(32-21(27-13)14-3-6-16(7-4-14)23(24,25)26)12-31-17-8-10-18-15(11-17)5-9-19(30-18)22(28)29-2/h3-4,6-11H,5,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MDSUIWGJNNKLLB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.06802027 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H18F3NO3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(=CC4)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(=CC4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.06802027 32 0 0 0 0 0 0 0 1 -1