54693355 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 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 12 14 14 16 16 16 17 17 19 19 20 20 21 21 22 22 23 10 13 13 16 12 33 15 18 11 15 24 11 13 17 18 28 11 12 14 15 25 18 26 27 19 20 21 29 22 30 23 31 23 32 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 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 28 29 30 31 32 33 13.1279 5.5443 7.1279 3.732 2 9.1279 3.732 5.5443 9.1279 4.5981 4.5981 3.732 6.1279 2.866 2.866 7.6279 10.1279 8.6279 10.6279 10.6279 11.6279 11.6279 12.1279 3.732 2.3291 7.0453 7.7356 8.8179 10.3179 10.3179 11.9379 11.9379 3.1951 -1.588 0.9488 0.144 2.144 -0.856 0.144 -0.856 -0.6607 -1.588 0.644 -0.356 1.144 0.144 0.644 -0.356 -0.722 -1.588 -0.722 -0.722 -2.454 -0.722 -2.454 -1.588 -1.476 0.954 -0.934 -1.3326 -2.125 -0.1851 -2.991 -0.1851 -2.991 2.454 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 8 10 10 12 14 17 17 19 20 21 22 10 13 11 15 11 13 11 12 14 15 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 512 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073300060100000000000000000000000016000000030400000000000004001C000001E0450080001A80C85D200B1F192C81208AC002772740082F1A9612A3C099804206CE8882422C099918460086A9502C8DB171000000000002000000000000000400000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-bromophenyl)-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 2021.10.14 N-(4-bromophenyl)-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 2021.10.14 <I>N</I>-(4-bromophenyl)-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 2021.10.14 N-(4-bromophenyl)-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 2021.10.14 N-(4-bromophenyl)-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 N-(4-bromophenyl)-2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H10BrN3O3S2/c15-7-1-3-8(4-2-7)16-11(21)6-22-14-18-13-12(23-14)9(19)5-10(20)17-13/h1-5H,6H2,(H,16,21)(H2,17,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTMXRHSSFLMZPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.93470 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10BrN3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=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 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.93470 23 0 0 0 0 0 0 0 1 -1