56596515 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 58 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 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 15 15 16 16 16 18 18 18 19 19 19 20 20 21 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 32 33 34 34 35 31 32 33 22 23 22 17 21 10 12 13 14 15 19 17 45 16 21 22 14 36 37 15 38 39 40 41 42 43 17 18 44 20 46 47 48 49 50 24 25 23 26 27 51 28 52 30 53 29 54 29 55 56 31 32 33 34 35 35 57 58 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 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 16 11 17 18 44 3 1 23 4 21 26 30 53 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 58 2 5.4641 2 5.5116 7.1753 7.4888 3.9595 8.6643 10.6534 7.6698 5.6808 9.2521 9.071 10.2466 10.0656 6.0875 7.082 5.4997 11.6479 5.9064 4.7026 6.1808 4.5981 5.3187 6.901 3.732 5.7254 7.3077 6.7199 3.732 2.866 4.5981 2.866 4.5981 3.732 8.6948 9.423 9.1143 8.4695 10.2034 10.8482 10.6228 9.8947 6.4519 7.4176 4.9857 5.069 11.7127 12.2645 11.5831 4.702 7.2654 3.1951 5.361 7.9243 6.9721 5.135 3.732 -2.5828 -2.5828 -4.5828 -1.4896 -0.8509 2.0512 0.5808 0.4332 0.6423 0.3287 0.1196 -0.3758 1.3467 -0.2713 1.4513 1.0332 1.1377 1.8422 0.7468 2.7557 -0.0883 -0.7464 -1.0828 3.5647 2.8602 -1.5828 4.4783 3.7738 4.5828 -2.5828 -3.0828 -3.0828 -4.0828 -4.0828 -4.5828 -0.6476 -0.9718 1.9652 1.4967 -0.8898 -0.4213 1.7231 2.0473 0.5316 -0.2377 2.1889 1.3962 0.1302 0.8116 1.3634 3.4999 2.3587 -1.2728 4.9799 3.8386 5.1492 -4.3928 -5.2028 3 8 8 8 8 8 8 8 8 8 8 8 8 16 20 20 24 25 27 28 30 30 31 32 33 34 18 24 25 27 28 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 834 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0006600000000000000000000000001600000003C6080000000000000014000001E06180000000C2AC1D8243200836200088C02215210008200006005181AAA418802C80860328193319420002096008889871888808E00001020008100040000204001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]-3-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methyl-1-piperazinyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]-3-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <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]-3-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-3-phenyl-propanamide 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-(4-methylpiperazino)-3-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23Cl3N4O2S2/c1-29-9-11-30(12-10-29)28-22(32)19(13-15-5-3-2-4-6-15)31-23(33)20(35-24(31)34)14-16-17(25)7-8-18(26)21(16)27/h2-8,14,19H,9-13H2,1H3,(H,28,32)/b20-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSTNBXRDDSPQSK-ZHZULCJRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.032801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23Cl3N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)NC(=O)C(CC2=CC=CC=C2)N3C(=O)C(=CC4=C(C=CC(=C4Cl)Cl)Cl)SC3=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)NC(=O)C(CC2=CC=CC=C2)N3C(=O)/C(=C/C4=C(C=CC(=C4Cl)Cl)Cl)/SC3=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 2021.05.07 568.032801 35 1 0 1 1 1 0 0 1 -1