54691564 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 35 16 16 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 14 16 17 17 17 18 18 19 19 22 23 24 24 24 22 10 15 15 17 13 36 20 21 11 20 25 12 21 29 11 15 11 13 16 19 18 16 22 24 26 21 27 28 20 30 23 31 23 32 33 34 35 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 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 32 33 34 35 36 13.1279 5.5443 7.1279 3.732 2 9.1279 3.732 9.1279 5.5443 4.5981 4.5981 10.1279 3.732 11.6279 6.1279 10.6279 7.6279 2.866 10.6279 2.866 8.6279 12.1279 11.6279 12.1279 3.732 10.3179 7.0453 7.7356 8.8179 2.3291 10.3179 11.9379 11.591 12.4379 12.6648 3.1951 -1.155 1.3818 0.5771 2.577 -0.4229 0.5771 -0.4229 -1.155 -0.2277 1.077 0.0771 -1.155 1.577 -2.021 0.5771 -2.021 -0.289 1.077 -0.289 0.0771 -0.289 -1.155 -0.289 -2.887 -1.043 -2.558 -0.501 -0.8996 -1.6919 1.387 0.248 0.248 -3.197 -3.424 -2.577 2.887 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 9 10 10 12 12 13 14 14 18 19 22 10 15 11 20 11 15 11 13 16 19 18 16 22 20 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 548 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300060100000000000000000000000016000000030400000000000004001C000001E0450080001AC0C85DA00B3F192C81208AC022772740082F1A9612A3C099804206CE8882422C099918460086A9502C8DB171080000E00002040000080000000408000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-3-methyl-phenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-3-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-bromo-3-methylphenyl)-2-[(7-hydroxy-5-oxo-4<I>H</I>-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-3-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromanyl-3-methyl-phenyl)-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 2021.05.07 N-(4-bromo-3-methyl-phenyl)-2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12BrN3O3S2/c1-7-4-8(2-3-9(7)16)17-12(22)6-23-15-19-14-13(24-15)10(20)5-11(21)18-14/h2-5H,6H2,1H3,(H,17,22)(H2,18,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYBAQEIMUNHDBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.95035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12BrN3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.95035 24 0 0 0 0 0 0 0 1 -1