65475233 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 17 16 8 7 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 2 2 3 3 4 4 4 5 6 7 8 8 8 9 10 10 11 11 12 13 14 15 15 16 17 18 19 20 20 21 18 7 9 5 6 10 11 22 12 14 13 16 27 28 17 12 15 13 18 14 17 16 19 23 19 20 21 24 21 25 26 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 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 2.866 4.064 6.9939 4.5981 6.4103 6.4103 4.4691 4.5981 3.0752 4.5981 3.732 5.4641 3.732 5.4641 3.732 4.5981 2.866 2.866 3.732 2 2 5.135 3.1951 3.1951 1.4631 1.4631 4.0611 5.135 -0.3824 3.6924 -1.3824 0.6176 -0.5777 -2.1872 2.7846 -3.3824 3.5894 -0.3824 1.1176 -0.8824 2.1176 -1.8824 -0.8824 -2.3824 2.6176 0.6176 -1.8824 2.1176 1.1176 0.9276 -0.5724 -2.1924 2.4276 0.8076 -3.6924 -3.6924 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 6 7 9 10 10 11 11 12 13 14 15 16 17 18 20 7 9 5 6 12 14 13 17 12 15 13 18 14 17 16 19 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 000003718073A000440000000000000000000000000162C0000030600000000000005801FE00001C0214400000080A81162030C0B2D00000A1012462420082000421170028982030769A0860E2C1D2D1D42408609080C8C807100000000000C00006000030000180000C000060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(5-chloranyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7-aminobenzofurazan-4-yl)-(5-chloropiazthiol-4-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H7ClN6OS/c13-5-1-3-8-12(19-21-18-8)9(5)15-7-4-2-6(14)10-11(7)17-20-16-10/h1-4,15H,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HWCCNRHGIGYPAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.0090577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H7ClN6OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.74 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=NSN=C2C(=C1Cl)NC3=CC=C(C4=NON=C34)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=NSN=C2C(=C1Cl)NC3=CC=C(C4=NON=C34)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.0090577 21 0 0 0 0 0 0 0 1 -1