(5Z)-5-[[2-[4-(4-tert-butylphenyl)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-thiazolidine-2,4-dione

C62H61F6N15O6S3 — CID 123678227

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-[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-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-[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-thiazolidine-2,4-dione (PubChem CID 123678227) has the molecular formula C62H61F6N15O6S3 and a molecular weight of 1322.46 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-[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-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-[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-thiazolidine-2,4-dione
• PubChem CID: 123678227
• Molecular Formula: C62H61F6N15O6S3
• Molecular Weight: 1322.46 g/mol
• Exact Mass: 1321.40
• 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-[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-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.Cc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c(F)c1
• InChI: InChI=1S/C22H25N5O2S.C21H18F5N5O2S.C19H18FN5O2S/c1-22(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)24-6-8-25(9-7-24)18-21-5-4-13(22-18)11-16-17(26)23-19(27)28-16/h4-9,14H,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,(H,23,26,27)/b18-14-;2*16-11-
• InChIKey: RINFUCOVVZTTDW-NLDRVKBUSA-N
• XLogP: 10.26
• TPSA: 235.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.46
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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-[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-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-[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-thiazolidine-2,4-dione (CID 123678227) 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-[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-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-[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-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-[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-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.Cc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c(F)c1.

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-[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-thiazolidine-2,4-dione?

The InChIKey is RINFUCOVVZTTDW-NLDRVKBUSA-N. The full InChI is InChI=1S/C22H25N5O2S.C21H18F5N5O2S.C19H18FN5O2S/c1-22(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)24-6-8-25(9-7-24)18-21-5-4-13(22-18)11-16-17(26)23-19(27)28-16/h4-9,14H,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,(H,23,26,27)/b18-14-;2*16-11-.

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-[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-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-[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-thiazolidine-2,4-dione has a molecular weight of 1322.46 g/mol, XLogP of 10.26, 10 rotatable bonds, 3 hydrogen bond donors, and 21 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-[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-thiazolidine-2,4-dione is sourced from PubChem (CID 123678227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).