53495083 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 17 17 17 16 16 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 6 6 6 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 3 4 4 5 6 6 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 25 27 28 28 29 29 30 31 32 33 33 34 30 31 32 26 27 26 18 19 18 20 25 14 15 18 12 16 17 20 43 24 25 26 16 35 36 17 37 38 39 40 41 42 21 22 23 24 44 45 46 47 48 49 50 51 52 53 54 27 28 29 55 30 31 32 33 34 34 56 57 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 27 4 25 28 29 55 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 2 5.4641 2 5.5116 7.1753 11.8736 12.0546 7.6698 3.9595 10.4723 8.4833 7.4888 5.6808 10.0656 9.8845 9.071 8.89 11.4668 12.8681 7.082 13.8626 12.7636 12.9726 6.0875 4.7026 6.1808 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 10.0223 10.6672 10.4418 9.7136 8.5138 9.2419 8.9333 8.2884 7.1243 13.9274 14.4792 13.7978 13.3802 12.6988 12.147 12.356 13.0374 13.5892 6.1307 5.4859 3.1951 5.135 3.732 -2.5324 -2.5324 -4.5324 -1.4391 -0.8005 3.4333 1.7108 0.3791 0.6313 2.4153 2.2062 2.1017 0.1701 1.5017 3.2243 1.3972 3.1197 2.5198 3.5379 1.1881 3.6424 4.5324 2.5433 1.0836 -0.0379 -0.696 -1.0324 -1.5324 -2.5324 -3.0324 -3.0324 -4.0324 -4.0324 -4.5324 0.8832 1.3517 3.4961 3.8203 1.1254 0.8012 3.7382 3.2697 2.6033 3.0258 3.7072 4.259 4.5972 5.149 4.4676 2.4785 1.9267 2.6082 1.7021 1.2336 -1.2224 -4.3424 -5.1524 8 8 8 8 8 8 29 29 30 31 32 33 30 31 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 861 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB8006600000000000000000000000001600000003C4000000000000000010000001E06180000000C46C1D8243208836204088C02215218008200006005181AAA408802C80860228112309820002096008889870080000E00001020008100040000204001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[[2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]acetyl]amino]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[1-oxo-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]ethyl]amino]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 4-[[2-[(5<I>Z</I>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanoylamino]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]acetyl]amino]piperazine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23Cl3N4O4S2/c1-21(2,3)32-19(31)26-6-8-27(9-7-26)25-16(29)11-28-18(30)15(34-20(28)33)10-12-13(22)4-5-14(23)17(12)24/h4-5,10H,6-9,11H2,1-3H3,(H,25,29)/b15-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YZZBBUPYSAWYOU-GDNBJRDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.022631 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23Cl3N4O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.022631 34 0 0 0 1 1 0 0 1 -1