60870 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 8 8 8 8 7 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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 16 16 17 17 19 20 21 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 9 23 21 22 15 18 23 18 23 42 14 22 9 10 31 32 18 33 16 17 12 14 34 35 15 36 37 15 19 20 21 19 38 20 39 40 41 24 25 43 44 45 26 27 28 46 29 47 30 48 30 49 50 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 1 8 18 33 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 3.6636 8.7579 4.5772 5.2158 2 3.4945 7.2798 5.4432 4.5772 5.4432 6.3092 6.3092 5.4432 7.1753 5.4432 4.5772 6.3092 4.4727 4.5772 6.3092 8.0888 8.2579 2.9945 8.2967 8.6647 8.0769 9.6592 8.4836 10.0659 9.4782 5.6553 6.0538 4.5447 6.0972 5.6987 6.5213 6.9198 4.0403 6.8462 4.0403 6.8462 3.2424 7.6903 8.4256 8.9032 7.4603 10.0236 8.1192 10.6825 9.7303 -3.9304 2.4993 0.6629 -6.0008 -4.569 -5.5396 3.1574 -3.8371 -4.3371 -2.8371 1.6629 0.6629 -0.8371 2.1629 0.1629 -2.3371 -2.3371 -5.3316 -1.3371 -1.3371 1.7561 3.3653 -4.6735 0.778 4.2789 5.0879 4.3834 6.0014 5.2969 6.106 -4.4197 -3.7295 -3.718 2.2455 1.5552 0.0803 0.7705 -2.6471 -2.6471 -1.0271 -1.0271 -6.106 0.6491 0.1715 0.9069 5.0231 3.8818 6.503 5.3617 6.6724 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 10 10 13 13 14 16 17 25 25 26 27 28 29 21 22 14 22 8 16 17 19 20 21 19 20 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000162C0000030600000000000000001D000001E04100000000C0C85DE00B28492C81448A803A57254048288206F6030089821B54CD80E26B2E4B53B8F3928E4D421D8A9879CCEE0EE40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[3-(5-methyl-2-phenyl-oxazol-4-yl)propanoyl]phenyl]methyl]thiazolidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[3-(5-methyl-2-phenyl-4-oxazolyl)-1-oxopropyl]phenyl]methyl]thiazolidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[3-(5-methyl-2-phenyl-oxazol-4-yl)propanoyl]benzyl]thiazolidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QQKNSPHAFATFNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.11437830 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)NC(=O)S4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)NC(=O)S4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.11437830 30 1 0 1 0 0 0 0 1 -1