54579799 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 9 1 1 2 3 4 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 21 22 22 23 23 24 25 26 27 27 28 9 24 25 26 20 21 20 17 19 13 14 29 30 11 15 16 17 39 18 19 20 15 31 32 16 33 34 35 36 37 38 18 40 41 21 22 23 42 24 25 26 27 28 28 43 44 7 1 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 2 1 1 1 2 2 1 1 2 1 1 21 5 19 22 23 42 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 9.4739 3.1756 5.9781 2 6.6591 8.3804 7.7418 6.6204 9.4739 9.4739 9.4739 7.7418 10.3399 8.6078 10.3399 8.6078 8.6078 8.6078 6.8283 7.6373 6.1591 5.1646 4.5768 3.5823 4.9836 2.9945 4.3958 3.4013 9.1094 9.8383 10.9505 10.5519 8.3958 7.9973 10.5519 10.9505 7.9973 8.3958 10.0108 8.8199 9.2184 4.9124 4.648 3.0368 4.3817 -1.6411 -3.6772 -3.2591 -2.8207 -3.2819 0.3817 -0.2334 3.3817 1.3817 0.3817 -1.6183 2.8817 2.8817 1.8817 1.8817 -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 3.8833 2.7741 3.4643 3.4643 2.7741 1.2991 1.9894 1.9894 1.2991 0.0717 -1.7009 -1.0106 -1.2838 -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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 648 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 00000371E07BB0006700000000000000000000000001600000003C4000000000000000010000001E06180000000C02C1D824300083E200088C02215210008200006005181AAAC08802C80860228112309020002096008889870080000E00001020008100040000204001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]-N-piperazin-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)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]-N-(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>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]-<I>N</I>-piperazin-4-ium-1-ylacetamide;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]-N-piperazin-4-ium-1-ylacetamide;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-piperazin-4-ium-1-yl-ethanamide;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]-N-piperazin-4-ium-1-yl-acetamide;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15Cl3N4O2S2.ClH/c17-10-1-2-11(18)14(19)9(10)7-12-15(25)23(16(26)27-12)8-13(24)21-22-5-3-20-4-6-22;/h1-2,7,20H,3-6,8H2,(H,21,24);1H/b12-7-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGHMKBKNRSYRBP-OZLKFZLXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.943929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16Cl4N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC[NH2+]1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC[NH2+]1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.946879 28 0 0 0 1 1 0 0 2 -1