65474647 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 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 2 3 4 5 5 5 6 7 7 7 8 9 10 10 11 11 12 13 14 15 15 16 17 17 18 19 20 20 21 16 6 8 9 9 10 11 22 12 13 28 29 14 18 12 16 13 15 14 17 20 19 23 21 18 24 19 25 21 26 27 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 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 4.5981 8.726 2 2.866 6.3301 8.1424 6.3301 8.1424 2.866 6.3301 5.4641 7.1962 5.4641 7.1962 4.5981 5.4641 4.5981 3.732 3.732 6.3301 5.4641 6.8671 4.5981 4.5981 3.1951 6.3301 4.9272 6.3301 6.8671 -1 -2 1.5 3 0 -1.1953 2 -2.8047 2 -1 0.5 -1.5 1.5 -2.5 -0 -1.5 2 1.5 0.5 -3 -2.5 0.31 -0.62 2.62 0.19 -3.62 -2.81 2.62 1.69 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 8 10 10 11 11 12 13 14 15 16 17 18 20 6 8 12 14 12 16 13 15 14 17 20 19 21 18 19 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 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 2 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 00000371C073B00044000000000000000000000000016000000030600000000000005801F400001C0214400000080A81162030C0B2D04000A1012462430082000421170028982030769A0860E2C1D3D1D42408609000C8C807100000000000C00006000030000180000C000060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-nitro-benzene-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzene-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzene-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-nitrobenzene-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(5-chloranyl-2,1,3-benzothiadiazol-4-yl)-4-nitro-benzene-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-amino-4-nitro-phenyl)-(5-chloropiazthiol-4-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H8ClN5O2S/c13-7-2-4-10-12(17-21-16-10)11(7)15-9-3-1-6(18(19)20)5-8(9)14/h1-5,15H,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIEFYRYPXOCBQG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.0087234 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H8ClN5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.74 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1[N+](=O)[O-])N)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[N+](=O)[O-])N)NC2=C(C=CC3=NSN=C32)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.0087234 21 0 0 0 0 0 0 0 1 -1