65450526 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 17 16 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 9 1 1 2 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 20 20 21 15 7 8 19 9 9 10 11 22 12 14 13 12 15 13 16 14 19 17 18 20 23 18 24 25 21 21 26 27 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 1 2 1 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 2.866 6.9939 2.866 4.5981 5.4641 4.5981 6.4103 6.4103 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 2.866 4.5981 3.732 2.866 2 2 5.135 2.866 4.5981 3.1951 1.4631 1.4631 -1 -2 3 3 1.5 -0 -1.1953 -2.8047 2 -1 0.5 -1.5 1.5 -2.5 -1.5 -0 -3 -2.5 2 0.5 1.5 0.31 -0.62 -3.62 -2.81 0.19 1.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 8 10 10 11 11 12 13 14 15 16 17 19 20 7 8 12 14 12 15 13 16 14 19 17 18 20 18 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718073B10044000000000000000000000000016000000030600000000000005801F400001D0214400000080A81162830C0B2D04000A1012462430082000421170028982030769A0860E2C1D3D1D42408609080C8C807100000000000400006000030000080000C000060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-(3-fluoro-2-nitro-phenyl)-2,1,3-benzothiadiazol-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-(3-fluoro-2-nitrophenyl)-2,1,3-benzothiadiazol-4-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-<I>N</I>-(3-fluoro-2-nitrophenyl)-2,1,3-benzothiadiazol-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-(3-fluoro-2-nitrophenyl)-2,1,3-benzothiadiazol-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-N-(3-fluoranyl-2-nitro-phenyl)-2,1,3-benzothiadiazol-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-chloropiazthiol-4-yl)-(3-fluoro-2-nitro-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H6ClFN4O2S/c13-6-4-5-8-11(17-21-16-8)10(6)15-9-3-1-2-7(14)12(9)18(19)20/h1-5,15H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MHSPIWHDMIYLSV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.9884025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H6ClFN4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C(=C1)F)[N+](=O)[O-])NC2=C(C=CC3=NSN=C32)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C(=C1)F)[N+](=O)[O-])NC2=C(C=CC3=NSN=C32)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.9884025 21 0 0 0 0 0 0 0 1 -1