77999 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 18 20 21 21 21 22 22 23 23 24 24 25 8 19 15 16 11 19 12 20 21 11 19 37 20 24 9 11 26 10 27 28 13 14 15 29 30 17 31 18 32 33 34 17 18 35 36 22 38 39 40 23 41 25 42 25 43 44 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 8 1 9 11 26 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 6.3776 4.5981 4.8255 8.0413 2.866 6.5468 2 5.4641 4.5981 4.5981 5.5686 3.732 5.4641 3.732 3.732 4.5981 5.4641 3.732 7.0468 2.866 2 3.732 3.732 2 2.866 5.4966 4.386 3.9875 3.9441 4.3426 6.001 3.1951 3.52 3.1215 6.001 3.1951 6.799 2.31 1.4631 1.69 4.269 4.269 1.4631 2.866 3.4588 -0.6344 5.5292 4.0975 -2.6344 5.068 -4.1344 3.8656 3.3656 2.3656 4.8601 -2.1344 1.8656 1.8656 -1.1344 0.3656 0.8656 0.8656 4.202 -3.6344 -2.1344 -4.1344 -5.1344 -5.1344 -5.6344 3.2464 3.9482 3.2579 -2.717 -2.0268 2.1756 2.1756 -0.5518 -1.2421 0.5556 0.5556 5.6344 -1.5975 -1.8244 -2.6714 -3.8244 -5.4444 -5.4444 -6.2544 8 8 3 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 13 14 16 16 20 22 23 24 20 24 9 13 14 17 18 17 18 22 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 469 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 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001E04100000000C04E5DA06BFB693C81408A8023377740082882971223009D8213E6C988E26F2E4B99B873828ECD433D8E82798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[2-[methyl(2-pyridyl)amino]ethoxy]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-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]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-[2-[methyl(pyridin-2-yl)amino]ethoxy]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-[2-[methyl(pyridin-2-yl)amino]ethoxy]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-[2-[methyl(2-pyridyl)amino]ethoxy]benzyl]thiazolidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YASAKCUCGLMORW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.11471265 25 1 0 1 0 0 0 0 1 -1