54737157 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 35 35 16 16 8 8 8 7 7 7 6 6 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 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 13 15 15 15 16 16 17 17 20 21 21 22 23 23 24 20 22 11 14 14 15 13 33 18 19 12 18 25 12 14 17 19 29 12 13 16 19 26 27 18 28 20 21 23 22 30 24 24 31 32 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 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 10.1279 12.1279 5.5443 7.1279 3.732 2 9.1279 3.732 5.5443 9.1279 4.5981 4.5981 3.732 6.1279 7.6279 2.866 10.1279 2.866 8.6279 10.6279 10.6279 11.6279 11.6279 12.1279 3.732 7.0453 7.7356 2.3291 8.8179 10.3179 11.9379 12.7479 3.1951 0.5771 -2.887 1.3818 0.5771 2.577 -0.4229 0.5771 -0.4229 -0.2277 -1.155 1.077 0.0771 1.577 0.5771 -0.289 1.077 -1.155 0.0771 -0.289 -0.289 -2.021 -2.021 -0.289 -1.155 -1.043 -0.501 -0.8996 1.387 -1.6919 -2.558 0.248 -1.155 2.887 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 11 11 13 16 17 17 20 21 22 23 11 14 12 18 12 14 12 13 16 18 20 21 23 22 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 551 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 00000371C073300060180000000000000000000000016000000030400000000000004001C000001E0450080001A80C85D200B1F192C81208AC002772740082F1A9612A3C099804206CE8882422C099918460086A9502C8DB171000000000000400010000080000080002000010000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,5-dibromophenyl)-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-(2,5-dibromophenyl)-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>-(2,5-dibromophenyl)-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-(2,5-dibromophenyl)-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-[2,5-bis(bromanyl)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-(2,5-dibromophenyl)-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/C14H9Br2N3O3S2/c15-6-1-2-7(16)8(3-6)17-11(22)5-23-14-19-13-12(24-14)9(20)4-10(21)18-13/h1-4H,5H2,(H,17,22)(H2,18,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXYBCVMGZUCPHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.84316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9Br2N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1Br)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 C1=CC(=C(C=C1Br)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 2021.05.07 488.84521 24 0 0 0 0 0 0 0 1 -1