(5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C120H119F8N31O13S7 — CID 159174372

About (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159174372) has the molecular formula C120H119F8N31O13S7 and a molecular weight of 2579.93 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159174372
• Molecular Formula: C120H119F8N31O13S7
• Molecular Weight: 2579.93 g/mol
• Exact Mass: 2577.75
• IUPAC Name: (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)(C)c1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1.CC(F)(F)c1cc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc(C(F)(F)F)c1.CC(F)(F)c1ccnc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.CCCN1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.Cc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)SC4=O)n3)CC2)c(F)c1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)n2)S1
• InChI: InChI=1S/C25H23N5O3S.C22H25N5O2S.C21H18F5N5O2S.C19H17FN4O2S2.C18H17F2N7O2S.C15H19N5O2S/c31-23-22(34-25(32)28-23)16-19-10-11-26-24(27-19)30-14-12-29(13-15-30)20-6-8-21(9-7-20)33-17-18-4-2-1-3-5-18;1-22(2,3)15-4-6-17(7-5-15)26-10-12-27(13-11-26)20-23-9-8-16(24-20)14-18-19(28)25-21(29)30-18;1-20(22,23)12-8-13(21(24,25)26)10-15(9-12)30-4-6-31(7-5-30)18-27-3-2-14(28-18)11-16-17(32)29-19(33)34-16;1-12-2-3-15(14(20)10-12)23-6-8-24(9-7-23)18-21-5-4-13(22-18)11-16-17(25)28-19(26)27-16;1-18(19,20)13-3-5-22-16(24-13)27-8-6-26(7-9-27)15-21-4-2-11(23-15)10-12-14(28)25-17(29)30-12;1-2-5-19-6-8-20(9-7-19)14-16-4-3-11(17-14)10-12-13(21)18-15(22)23-12/h1-11,16H,12-15,17H2,(H,28,31,32);4-9,14H,10-13H2,1-3H3,(H,25,28,29);2-3,8-11H,4-7H2,1H3,(H,29,32,33);2-5,10-11H,6-9H2,1H3;2-5,10H,6-9H2,1H3,(H,25,28,29);3-4,10H,2,5-9H2,1H3,(H,18,21,22)/b22-16-;18-14-;2*16-11-;2*12-10-
• InChIKey: KMCCSRIWSLMITA-XAEKHDEGSA-N
• XLogP: 18.47
• TPSA: 493.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 24
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2579.93
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159174372) is (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(C)c1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc1.CC(F)(F)c1cc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc(C(F)(F)F)c1.CC(F)(F)c1ccnc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.CCCN1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.Cc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)SC4=O)n3)CC2)c(F)c1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KMCCSRIWSLMITA-XAEKHDEGSA-N. The full InChI is InChI=1S/C25H23N5O3S.C22H25N5O2S.C21H18F5N5O2S.C19H17FN4O2S2.C18H17F2N7O2S.C15H19N5O2S/c31-23-22(34-25(32)28-23)16-19-10-11-26-24(27-19)30-14-12-29(13-15-30)20-6-8-21(9-7-20)33-17-18-4-2-1-3-5-18;1-22(2,3)15-4-6-17(7-5-15)26-10-12-27(13-11-26)20-23-9-8-16(24-20)14-18-19(28)25-21(29)30-18;1-20(22,23)12-8-13(21(24,25)26)10-15(9-12)30-4-6-31(7-5-30)18-27-3-2-14(28-18)11-16-17(32)29-19(33)34-16;1-12-2-3-15(14(20)10-12)23-6-8-24(9-7-23)18-21-5-4-13(22-18)11-16-17(25)28-19(26)27-16;1-18(19,20)13-3-5-22-16(24-13)27-8-6-26(7-9-27)15-21-4-2-11(23-15)10-12-14(28)25-17(29)30-12;1-2-5-19-6-8-20(9-7-19)14-16-4-3-11(17-14)10-12-13(21)18-15(22)23-12/h1-11,16H,12-15,17H2,(H,28,31,32);4-9,14H,10-13H2,1-3H3,(H,25,28,29);2-3,8-11H,4-7H2,1H3,(H,29,32,33);2-5,10-11H,6-9H2,1H3;2-5,10H,6-9H2,1H3,(H,25,28,29);3-4,10H,2,5-9H2,1H3,(H,18,21,22)/b22-16-;18-14-;2*16-11-;2*12-10-.

What are the key properties of (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2579.93 g/mol, XLogP of 18.47, 24 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(4-tert-butylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-dithiolane-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159174372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).