56851709 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 17 17 17 16 16 16 8 8 8 8 8 7 7 7 7 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 1 12 1 1 2 3 4 4 4 4 5 5 6 7 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 24 26 27 27 28 28 29 30 31 32 32 33 29 30 31 7 8 9 22 25 26 25 12 21 24 16 17 20 14 18 19 21 45 23 24 25 18 34 35 19 36 37 38 39 40 41 42 43 44 23 46 47 48 49 50 26 27 28 51 29 30 31 32 33 33 52 53 1 1 1 1 2 2 1 1 1 2 1 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 1 1 2 1 1 1 2 2 1 1 2 1 1 26 5 24 27 28 51 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 2 5.4641 2 11.1768 5.5116 7.1753 11.2813 12.1713 10.1823 7.6698 3.9595 10.4723 8.4833 7.4888 5.6808 9.8845 10.0656 8.89 9.071 11.3859 7.082 11.0723 6.0875 4.7026 6.1808 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 10.4418 9.7136 10.0223 10.6672 8.9333 8.2884 8.5138 9.2419 11.1337 11.9523 11.638 7.1243 11.6889 11.0075 10.4557 6.1307 5.4859 3.1951 5.135 3.732 -2.7622 -2.7622 -4.7622 3.7677 -1.669 -1.0304 2.7732 3.8722 3.6632 0.1493 0.4014 2.1854 1.9764 1.8718 -0.0598 2.9944 1.2719 2.8899 1.1673 1.7787 0.9583 4.7622 0.8537 -0.2677 -0.9258 -1.2622 -1.7622 -2.7622 -3.2622 -3.2622 -4.2622 -4.2622 -4.7622 3.2662 3.5904 0.6534 1.1219 3.5084 3.0399 0.8955 0.5713 1.2123 1.5265 2.3451 2.3734 4.827 5.3788 4.6974 1.4722 1.0037 -1.4522 -4.5722 -5.3822 8 8 8 8 8 8 28 28 29 30 31 32 29 30 31 32 33 33 1 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 937 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8006600000000000000000000000001600000003C4000000000000000010000001E061C0000000C02C1D824B2008372000A8C02215210708200006005183AAA408802C80860228112309020002096008889870080000E00001020008100040000204001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-methyl-4-[[2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-yl] methanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methanesulfonic acid [1-methyl-4-[[1-oxo-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]ethyl]amino]-1-piperazin-1-iumyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-methyl-4-[[2-[(5<I>Z</I>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-yl] methanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-methyl-4-[[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-yl] methanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-methyl-4-[2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanoylamino]piperazin-1-ium-1-yl] methanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methanesulfonic acid [4-[[2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]acetyl]amino]-1-methyl-piperazin-1-ium-1-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19Cl3N4O5S3/c1-25(30-33(2,28)29)7-5-23(6-8-25)22-15(26)10-24-17(27)14(32-18(24)31)9-11-12(19)3-4-13(20)16(11)21/h3-4,9H,5-8,10H2,1-2H3/p+1/b14-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OLBPVYTZLAHKEC-ZROIWOOFSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.966141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20Cl3N4O5S3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1(CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S)OS(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+]1(CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S)OS(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.966141 33 0 0 0 1 1 0 0 1 -1