54726654 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 16 16 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 17 20 20 21 21 23 23 25 25 25 12 18 17 18 22 25 16 37 19 24 10 19 28 13 24 33 13 18 11 26 27 14 15 13 16 20 29 21 30 23 19 31 32 22 34 22 35 24 36 38 39 40 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 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 5.5443 7.1279 12.1279 3.732 9.1279 2 9.1279 3.732 5.5443 10.1279 10.6279 4.5981 4.5981 10.1279 11.6279 3.732 7.6279 6.1279 8.6279 10.6279 12.1279 11.6279 2.866 2.866 13.1279 10.7105 10.0202 8.8179 9.5079 11.9379 7.0453 7.7356 3.732 10.3179 12.7479 2.3291 3.1951 13.1279 13.7479 13.1279 2.2478 1.4431 -3.7531 3.4431 1.4431 0.4431 -0.289 0.4431 0.6383 -0.289 -1.155 1.9431 0.9431 -2.021 -1.155 2.4431 0.5771 1.4431 0.5771 -2.887 -2.021 -2.887 1.9431 0.9431 -3.7531 -0.0769 0.3216 -0.8259 -2.021 -0.6181 0.365 -0.0335 -0.1769 -3.424 -2.021 2.2531 3.7531 -4.3731 -3.7531 -3.1331 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 9 11 11 12 12 14 15 16 20 21 23 12 18 13 24 13 18 14 15 13 16 20 21 23 22 22 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B380060000000000000000000000000016000000030400000000000004001C000001E04100800000C04C5DA06B3B792C81608AC022372740082F9A96128380998842E4CC88C2622C4B91B8470286ED713C8B90790D0020E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-[(4-methoxyphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(7-hydroxy-5-oxo-4<I>H</I>-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-<I>N</I>-[(4-methoxyphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-methoxyphenyl)methyl]-2-[(7-oxidanyl-5-oxidanylidene-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-p-anisyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H15N3O4S2/c1-23-10-4-2-9(3-5-10)7-17-13(22)8-24-16-19-15-14(25-16)11(20)6-12(21)18-15/h2-6H,7-8H2,1H3,(H,17,22)(H2,18,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YAYCWPILSAOAML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.05039832 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H15N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.05039832 25 0 0 0 0 0 0 0 1 -1