46500142 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 35 16 8 7 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 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 10 11 13 13 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 23 24 24 25 25 26 22 7 8 12 5 9 12 11 14 16 29 20 23 13 15 11 12 14 17 18 19 27 21 28 20 24 30 31 32 22 33 34 35 36 23 22 37 25 26 38 26 39 40 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 10 11 12 14 27 6 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 6.6112 7.022 5.5202 4.2601 3.2601 4.6261 6.4383 6.4383 4.8479 3.7601 2.9511 4.5691 5.8424 3.7601 4.4411 4.6261 2 6.4302 6.2491 5.4921 5.0289 6.0234 5.4921 3.7601 4.6261 3.7601 3.2231 3.8245 5.163 1.8084 1.4103 2.1916 7.0468 5.6827 6.5013 6.8155 4.7767 3.2231 4.6261 3.2231 4.6374 -3.6374 0.1413 1.4014 1.4014 -1.6374 -2.8327 -4.4422 2.2104 -0.1375 0.4503 0.4503 2.1059 -1.1374 3.1239 -2.6374 0.1413 2.9149 1.1923 -3.1374 3.933 3.8284 -4.1374 -3.1374 -4.6374 -4.1374 -1.4474 3.1888 -1.3274 0.731 -0.0503 -0.4483 2.8501 0.9402 0.6259 1.4445 4.4994 -2.8275 -5.2575 -4.4474 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 8 9 9 13 15 16 16 18 20 21 23 24 25 7 8 20 23 13 15 18 21 20 24 22 23 22 25 26 26 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 627 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA00040100000000000000000000000016200000030600000000000005801F400001E0058400001AC08C19E0432C0B2C00000A803257650009204042112041A98A13874F80860B2C0D1D1942408609C00C8CAD71080000E00002010040200200000402008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(2,1,3-benzothiadiazol-4-ylamino)methylene]-2-(4-bromo-2-methyl-phenyl)-5-methyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-2-(4-bromo-2-methylphenyl)-5-methyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-4-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(2,1,3-benzothiadiazol-4-ylamino)methylidene]-2-(4-bromanyl-2-methyl-phenyl)-5-methyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-(4-bromo-2-methyl-phenyl)-5-methyl-4-[(piazthiol-4-ylamino)methylene]-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14BrN5OS/c1-10-8-12(19)6-7-16(10)24-18(25)13(11(2)21-24)9-20-14-4-3-5-15-17(14)23-26-22-15/h3-9,20H,1-2H3/b13-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LYUVNJYEEIVOCT-LCYFTJDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.01024 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14BrN5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)N2C(=O)C(=CNC3=CC=CC4=NSN=C43)C(=N2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)N2C(=O)/C(=C\NC3=CC=CC4=NSN=C43)/C(=N2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.01024 26 0 0 0 1 1 0 0 1 -1