54696642 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 16 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 11 11 12 13 13 15 15 16 16 17 17 18 19 20 20 20 8 10 12 28 17 20 14 10 11 21 9 14 22 9 10 9 12 15 16 13 14 23 18 24 19 25 18 19 26 27 29 30 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 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 5.5443 3.732 9.1279 2 7.1279 3.732 5.5443 4.5981 4.5981 6.1279 7.6279 3.732 2.866 2.866 7.1279 8.6279 8.6279 7.6279 9.1279 10.1279 7.4379 3.732 2.3291 6.5079 8.9379 7.3179 9.7479 3.1951 10.1279 10.7479 10.1279 1.3818 2.577 -2.887 -0.4229 0.5771 -0.4229 -0.2277 1.077 0.0771 0.5771 -0.289 1.577 1.077 0.0771 -1.155 -0.289 -2.021 -2.021 -1.155 -2.887 1.114 -1.043 1.387 -1.155 0.248 -2.558 -1.155 2.887 -3.507 -2.887 -2.267 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 11 11 12 13 15 16 17 17 8 10 9 14 9 10 9 12 15 16 13 14 18 19 18 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300040000000000000000000000000016000000030400000000000004001C000001E0410080000080C81D20233F792C81608AC002772740082F8A9612A39099804266CC88C2622C4B99B8470286ED513C8F927B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-hydroxy-2-(4-methoxyanilino)-4H-thiazolo[4,5-b]pyridin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-hydroxy-2-(4-methoxyanilino)-4H-thiazolo[4,5-b]pyridin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-hydroxy-2-(4-methoxyanilino)-4<I>H</I>-[1,3]thiazolo[4,5-b]pyridin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-hydroxy-2-(4-methoxyanilino)-4H-[1,3]thiazolo[4,5-b]pyridin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-methoxyphenyl)amino]-7-oxidanyl-4H-[1,3]thiazolo[4,5-b]pyridin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-hydroxy-2-(p-anisidino)-4H-thiazolo[4,5-b]pyridin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H11N3O3S/c1-19-8-4-2-7(3-5-8)14-13-16-12-11(20-13)9(17)6-10(18)15-12/h2-6H,1H3,(H3,14,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTEYHQOCUFPHQB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.05211239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H11N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC2=NC3=C(S2)C(=CC(=O)N3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC2=NC3=C(S2)C(=CC(=O)N3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.05211239 20 0 0 0 0 0 0 0 1 -1