53384681 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 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 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 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 26 27 27 28 28 29 30 31 31 32 32 33 29 30 25 26 25 17 24 11 12 15 9 13 14 17 44 18 24 25 13 34 35 14 36 37 38 39 40 41 16 42 43 19 20 18 45 46 21 47 22 48 23 49 23 50 51 26 27 28 52 29 30 31 32 33 53 33 54 55 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 26 3 24 27 28 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 55 5.4641 2 5.5116 7.1753 7.6698 3.9595 10.4723 8.4833 7.4888 5.6808 10.0656 9.8845 9.071 8.89 11.4668 11.8736 7.082 6.0875 12.8681 11.2858 13.2748 11.6925 12.687 4.7026 6.1808 4.5981 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 10.0223 10.6672 10.4418 9.7136 8.5138 9.2419 8.9333 8.2884 11.4236 12.0684 7.1243 6.1307 5.4859 13.2325 10.6692 13.8914 11.3281 12.9392 3.1951 5.135 2.3291 3.732 -2.8964 -2.8964 -1.8031 -1.1645 0.0151 0.2673 2.0512 1.8422 1.7376 -0.194 1.1377 2.8602 1.0332 2.7557 2.1558 3.0693 0.8241 0.7196 3.1738 3.8783 4.0874 4.7919 4.8964 -0.4019 -1.06 -1.3964 -1.8964 -2.8964 -3.3964 -3.3964 -4.3964 -4.3964 -4.8964 0.5192 0.9877 3.132 3.4562 0.7614 0.4372 3.3742 2.9057 1.5373 2.0058 2.2392 1.3381 0.8696 2.6722 3.8135 4.1522 5.2935 5.4628 -1.5864 -4.7064 -4.7064 -5.5164 8 8 8 8 8 8 8 8 8 8 8 8 16 16 19 20 21 22 28 28 29 30 31 32 19 20 21 22 23 23 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 760 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 00000371E07BB0006600000000000000000000000001600000003C6080000000000000014000001E06180000000C02C1D8243000836200088C02215210008200006005181AA8008806C80860228193319420086096008889871080000E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-benzylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-[4-(phenylmethyl)-1-piperazinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-benzylpiperazin-1-yl)-2-[(5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-benzylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(phenylmethyl)piperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-benzylpiperazino)-2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22Cl2N4O2S2/c24-18-7-4-8-19(25)17(18)13-20-22(31)29(23(32)33-20)15-21(30)26-28-11-9-27(10-12-28)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,26,30)/b20-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CNJOFHXRHBLICG-MOSHPQCFSA-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 2021.05.07 520.0561237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22Cl2N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC=CC=C2)NC(=O)CN3C(=O)C(=CC4=C(C=CC=C4Cl)Cl)SC3=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=CC=CC=C2)NC(=O)CN3C(=O)/C(=C/C4=C(C=CC=C4Cl)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 2021.05.07 520.0561237 33 0 0 0 1 1 0 0 1 -1