9561029 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 17 17 17 17 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 23 23 24 24 25 26 27 27 27 28 28 28 29 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 29 30 39 40 6 15 16 21 22 11 21 49 12 22 50 33 34 15 17 21 16 18 22 19 20 23 41 24 42 25 43 26 44 25 45 26 46 47 48 29 31 33 30 32 34 35 36 37 51 38 52 53 54 39 55 40 56 39 57 40 58 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 11 -1 9 33 27 53 1 1 12 -1 10 34 28 54 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 2 13.2583 3.732 11.5263 7.1962 8.0622 6.3301 8.9282 4.5981 10.6603 4.5981 10.6603 5.4641 9.7942 6.3301 8.9282 4.5981 10.6603 6.3301 8.9282 5.4641 9.7942 4.5981 10.6603 5.4641 9.7942 3.732 11.5263 2.866 12.3923 4.5981 10.6603 3.732 11.5263 2.866 12.3923 4.5981 10.6603 3.732 11.5263 4.0611 11.1972 6.8671 8.3913 4.0611 11.1972 5.4641 9.7942 4.0611 11.1972 5.135 10.1233 3.1951 12.0632 2.3291 12.9292 5.135 10.1233 -4.25 4.25 -7.25 7.25 -0.25 0.25 -1.75 1.75 -1.75 1.75 -2.75 2.75 -0.25 0.25 0.25 -0.25 0.25 -0.25 1.25 -1.25 -1.25 1.25 1.25 -1.25 1.75 -1.75 -4.25 4.25 -4.75 4.75 -4.75 4.75 -3.25 3.25 -5.75 5.75 -5.75 5.75 -6.25 6.25 -0.06 0.06 1.56 -1.56 1.56 -1.56 2.37 -2.37 -1.44 1.44 -4.44 4.44 -2.94 2.94 -6.06 6.06 -6.06 6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 17 18 19 20 23 24 27 27 28 28 29 30 31 32 35 36 37 38 15 17 16 18 19 20 23 24 25 26 25 26 29 31 30 32 35 36 37 38 39 40 39 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0006700000000000000000000000000000000003060C1800000000000015400001E06180000000C02C1D824300180620000A802317310009600002405001A88192006D80820B28197118021006088000889871888008E040000000085000008000000010A0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(2,4-dichlorophenyl)methyleneamino]-2-[[2-[[(E)-(2,4-dichlorophenyl)methyleneamino]carbamoyl]phenyl]disulfanyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-oxomethyl]phenyl]disulfanyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(<I>E</I>)-(2,4-dichlorophenyl)methylideneamino]carbamoyl]phenyl]disulfanyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoyl]phenyl]disulfanyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[2-[[(E)-(2,4-dichlorophenyl)methylideneamino]carbamoyl]phenyl]disulfanyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(2,4-dichlorobenzylidene)amino]-2-[[2-[[(E)-(2,4-dichlorobenzylidene)amino]carbamoyl]phenyl]disulfanyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H18Cl4N4O2S2/c29-19-11-9-17(23(31)13-19)15-33-35-27(37)21-5-1-3-7-25(21)39-40-26-8-4-2-6-22(26)28(38)36-34-16-18-10-12-20(30)14-24(18)32/h1-16H,(H,35,37)(H,36,38)/b33-15+,34-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SUXMNCJNEVPTAT-KXJQYHRCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 647.959579 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H18Cl4N4O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 648.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C(=O)NN=CC2=C(C=C(C=C2)Cl)Cl)SSC3=CC=CC=C3C(=O)NN=CC4=C(C=C(C=C4)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C(=O)N/N=C/C2=C(C=C(C=C2)Cl)Cl)SSC3=CC=CC=C3C(=O)N/N=C/C4=C(C=C(C=C4)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 645.962529 40 0 0 0 2 2 0 0 1 3