53362002 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 17 17 16 16 9 9 9 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 2 3 3 4 5 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 18 18 18 19 20 20 21 22 24 24 25 25 26 26 27 28 28 30 31 27 30 22 23 23 29 29 29 19 21 16 17 18 12 14 15 19 43 20 21 23 16 32 33 17 34 35 36 37 38 39 40 41 42 20 44 45 22 24 25 46 26 27 28 29 30 31 47 31 48 1 1 1 1 2 1 1 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 2 1 1 2 1 1 1 2 2 1 1 1 22 3 21 24 25 46 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 6.3301 6.3301 6.3776 8.0413 2.366 2 3.366 8.5358 4.8255 11.3383 9.3493 8.3548 6.5468 9.756 9.9371 10.7506 10.9316 12.3329 7.948 6.9535 5.5686 5.4641 7.0468 4.5981 4.5981 3.732 5.4641 3.732 2.866 5.4641 4.5981 9.7993 9.1544 9.3798 10.108 11.3078 10.5797 10.8884 11.5332 12.3977 12.9495 12.2681 7.9904 6.9968 6.3519 4.0611 3.1951 4.5981 -1.8783 -3.8783 -0.7851 -0.1464 -2.7444 -1.3783 -1.0123 1.0332 1.2853 3.0693 2.8602 2.7557 0.8241 3.7738 2.0512 3.8783 2.1558 3.1738 1.8422 1.7376 0.6162 -0.3783 -0.0419 -0.8783 -1.8783 -2.3783 -2.3783 -3.3783 -1.8783 -3.3783 -3.8783 4.3923 3.9238 1.7794 1.4552 4.1501 4.4743 1.5373 2.0058 2.5572 3.2386 3.7904 3.2573 2.3561 1.8876 -0.5683 -3.6883 -4.4983 8 8 8 8 8 8 25 25 26 27 28 30 26 27 28 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1806600000000000000000000000001600000003C4000000000000000010000001F06180000000C02C1D8343200836200088C02215210008200006005181AAA408802C80860228112309020002096008889870080800E84000020001100040800004000220008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(4-methyl-1-piperazinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5<I>Z</I>)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-<I>N</I>-(4-methylpiperazin-1-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[[2,3-bis(chloranyl)-6-(trifluoromethyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[2,3-dichloro-6-(trifluoromethyl)benzylidene]-4-keto-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazino)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17Cl2F3N4O2S2/c1-25-4-6-26(7-5-25)24-14(28)9-27-16(29)13(31-17(27)30)8-10-11(18(21,22)23)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,24,28)/b13-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVSGURRDUUXPAR-JYRVWZFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.0122080 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17Cl2F3N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 513.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)C(F)(F)F)SC2=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)C(F)(F)F)/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 2021.05.07 512.0122080 31 0 0 0 1 1 0 0 1 -1