54679939 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 16 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 11 12 12 13 13 15 15 16 16 17 17 18 18 8 10 19 11 27 14 9 14 20 10 12 21 9 10 9 11 13 15 16 14 22 17 23 18 24 19 25 19 26 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 2 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 5.5443 9.1279 3.732 2 3.732 7.1279 5.5443 4.5981 4.5981 6.1279 3.732 7.6279 2.866 2.866 8.6279 7.1279 9.1279 7.6279 8.6279 3.732 7.4379 2.3291 8.9379 6.5079 9.7479 7.3179 3.1951 1.3818 -2.887 2.577 -0.4229 -0.4229 0.5771 -0.2277 1.077 0.0771 0.5771 1.577 -0.289 1.077 0.0771 -0.289 -1.155 -1.155 -2.021 -2.021 -1.043 1.114 1.387 0.248 -1.155 -1.155 -2.558 2.887 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 8 11 12 12 13 15 16 17 18 8 10 9 14 9 10 9 11 13 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 398 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073310040000000000000000000000000016000000030400000000000004001C000001F0410080000080C81D20831F192C81208AC002772740082F0A9612A39099804206CC8882422C099918460086A9502C8D9271000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluoroanilino)-7-hydroxy-4H-thiazolo[4,5-b]pyridin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluoroanilino)-7-hydroxy-4H-thiazolo[4,5-b]pyridin-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluoroanilino)-7-hydroxy-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 2021.10.14 2-(4-fluoroanilino)-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-fluorophenyl)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 2021.10.14 2-(4-fluoroanilino)-7-hydroxy-4H-thiazolo[4,5-b]pyridin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H8FN3O2S/c13-6-1-3-7(4-2-6)14-12-16-11-10(19-12)8(17)5-9(18)15-11/h1-5H,(H3,14,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JBBNLKMLYZFWTN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.03212584 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H8FN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC2=NC3=C(S2)C(=CC(=O)N3)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC2=NC3=C(S2)C(=CC(=O)N3)O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.03212584 19 0 0 0 0 0 0 0 1 -1