53308605 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 8 1 1 2 3 4 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 21 22 22 23 23 24 25 26 26 27 27 28 8 24 25 20 21 20 17 19 12 13 16 29 10 14 15 17 41 18 19 20 14 30 31 15 32 33 34 35 36 37 38 39 40 18 42 43 21 22 23 44 24 25 26 27 28 45 28 46 47 7 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 21 4 19 22 23 44 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 8.4793 2.181 4.9836 5.6646 7.3859 6.7473 5.6258 8.4793 8.4793 8.4793 6.7473 9.3454 7.6133 9.3454 7.6133 7.8916 7.6133 7.6133 5.8338 6.6428 5.1646 4.1701 3.5823 2.5878 3.989 2 3.4013 2.4067 8.8438 9.956 9.5574 7.4013 7.0027 9.5574 9.956 7.0027 7.4013 8.3932 7.5271 7.39 9.0163 7.8254 8.2239 3.9179 1.3834 3.6534 2.0423 4.3817 -1.6411 -3.6772 -2.8207 -3.2819 0.3817 -0.2334 3.3817 1.3817 0.3817 -1.6183 2.8817 2.8817 1.8817 1.8817 4.1908 -0.1183 -1.1183 -1.2115 -2.6128 -1.9547 -1.8502 -2.6592 -2.5546 -3.5727 -3.3637 -4.3817 -4.2772 3.8833 2.7741 3.4643 3.4643 2.7741 1.2991 1.9894 1.9894 1.2991 4.5552 4.6923 3.8263 0.0717 -1.7009 -1.0106 -1.2838 -3.2988 -4.9481 -4.7788 8 8 8 8 8 8 23 23 24 25 26 27 24 25 26 27 28 28 0 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0006600000000000000000000000001600000003C4000000000000000010000001E06180000000C02C1D824320083E200088C02215210008200006005181AA8808802C80860228113309020002096008889870080000E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(4-methyl-1-piperazin-4-iumyl)acetamide;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-<I>N</I>-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)ethanamide;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18Cl2N4O2S2.ClH/c1-21-5-7-22(8-6-21)20-15(24)10-23-16(25)14(27-17(23)26)9-11-12(18)3-2-4-13(11)19;/h2-4,9H,5-8,10H2,1H3,(H,20,24);1H/b14-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUSGQWKTGQQQBI-WQRRWHLMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.001501 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19Cl3N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[NH+]1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[NH+]1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=S.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.001501 28 0 0 0 1 1 0 0 2 -1