24818837 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 41 42 35 16 16 8 8 8 8 8 8 7 7 7 7 6 6 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 2 2 2 2 3 3 6 7 7 8 8 9 10 10 10 11 12 12 13 13 15 16 16 18 18 20 20 21 21 21 22 22 23 23 24 24 26 27 28 29 29 30 30 31 25 4 5 14 21 11 17 19 24 27 28 31 27 14 15 17 14 17 19 15 38 16 18 19 20 32 22 23 33 34 35 25 36 26 37 25 26 39 28 29 30 40 31 41 42 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 16 15 19 18 32 20 2 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 41 42 4.4487 11.7678 11.4571 12.7183 10.8172 7.9128 4.4487 2.6691 5.3147 10.5109 12.0407 9.6448 9.6448 11.4571 9.6448 8.7788 10.5109 7.9128 8.7788 7.0468 12.0784 6.1808 7.0468 5.3147 5.3147 6.1808 4.4487 3.5827 3.4782 2.5 2 7.9128 12.6677 12.271 11.4891 6.1808 7.5837 9.1079 6.1808 3.9389 2.2478 1.3834 1.4983 2.2536 -0.3064 1.9429 2.5642 -0.5017 -0.5017 -1.5949 -2.0017 0.9983 0.4983 -0.5017 2.4983 1.3031 1.4983 0.9983 -0.0017 1.4983 -0.0017 0.9983 3.2041 1.4983 -0.0017 -0.0017 0.9983 -0.5017 -1.5017 -2.0017 -2.9962 -3.2041 -2.3381 2.1183 3.0115 3.7934 3.3967 2.1183 -0.3117 2.8083 -1.1217 -3.411 -3.7705 -2.2733 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 22 23 24 24 28 29 30 28 31 22 23 25 26 25 26 29 30 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB80060100000000000000000000000012200000030400000000000004001C000001E0450400001AC04A19802B30E8340044AA802ABF2BC728A1801E420040988016608F80D263A847D1E863B20A4C0110AAB9788E6080E20000010000004004000002000000800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-bromo-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-furancarboxylic acid [2-bromo-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-bromo-4-[(<I>Z</I>)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-bromo-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(Z)-(5-azanylidene-3-methylsulfonyl-7-oxidanylidene-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-bromanyl-phenyl] furan-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 furan-2-carboxylic acid [2-bromo-4-[(Z)-(5-imino-7-keto-3-mesyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H11BrN4O6S2/c1-31(26,27)18-22-30-17-21-15(24)10(14(20)23(17)18)7-9-4-5-12(11(19)8-9)29-16(25)13-3-2-6-28-13/h2-8,20H,1H3/b10-7-,20-14? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QIWDORPAKUKKSO-IHCXJTTMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.93034 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H11BrN4O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=NSC2=NC(=O)C(=CC3=CC(=C(C=C3)OC(=O)C4=CC=CO4)Br)C(=N)N21 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\C3=CC(=C(C=C3)OC(=O)C4=CC=CO4)Br)/C(=N)N21 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.93034 31 0 0 0 1 1 0 0 1 -1