56596523 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 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 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 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 24 25 25 26 26 27 28 29 30 30 31 27 28 29 23 24 23 18 22 10 13 14 15 16 21 18 42 12 22 23 17 18 32 15 33 34 16 35 36 38 39 40 41 19 20 37 43 44 45 46 47 48 49 50 51 24 25 26 52 27 28 29 30 31 31 53 54 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 12 11 17 18 32 3 1 24 4 22 25 26 52 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 2 5.4641 2 5.5116 7.1753 7.6698 3.9595 8.4833 10.4723 7.4888 5.6808 6.0875 9.071 8.89 10.0656 9.8845 5.4997 7.082 5.9064 4.5052 11.4668 4.7026 6.1808 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 6.4519 8.5138 9.2419 8.9333 8.2884 6.1163 10.0223 10.6672 10.4418 9.7136 7.1243 6.4728 6.1586 5.34 4.4404 3.8886 4.57 11.5316 12.0834 11.402 3.1951 5.135 3.732 -1.8783 -1.8783 -3.8783 -0.7851 -0.1464 1.0332 1.2853 2.8602 3.0693 2.7557 0.8241 1.7376 2.0512 3.7738 2.1558 3.8783 2.5467 1.8422 3.4602 2.4421 3.1738 0.6162 -0.0419 -0.3783 -0.8783 -1.8783 -2.3783 -2.3783 -3.3783 -3.3783 -3.8783 1.2361 1.7794 1.4552 4.3923 3.9238 2.6115 1.5373 2.0058 4.1501 4.4743 3.2573 3.208 4.0266 3.7124 3.0587 2.3773 1.8255 2.5572 3.2386 3.7904 -0.5683 -3.6883 -4.4983 3 8 8 8 8 8 8 12 26 26 27 28 29 30 17 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 746 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0006600000000000000000000000001600000003C4000000000000000010000001E06180000000D2AC1D8243200836200088C02215210008200006005181AAA418802C80860328192309420002096008889870080000E00001020008100040000204001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-(4-methyl-1-piperazinyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-<I>N</I>-(4-methylpiperazin-1-yl)-2-[(5<I>Z</I>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]butanamide 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]-3-methyl-N-(4-methylpiperazino)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23Cl3N4O2S2/c1-11(2)17(18(28)24-26-8-6-25(3)7-9-26)27-19(29)15(31-20(27)30)10-12-13(21)4-5-14(22)16(12)23/h4-5,10-11,17H,6-9H2,1-3H3,(H,24,28)/b15-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CABSJTJQLRZGEZ-GDNBJRDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.032801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23Cl3N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)NN1CCN(CC1)C)N2C(=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(C(=O)NN1CCN(CC1)C)N2C(=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 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.032801 31 1 0 1 1 1 0 0 1 -1