(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

C43H43F5N10O4S2 — CID 123645748

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-(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 (PubChem CID 123645748) has the molecular formula C43H43F5N10O4S2 and a molecular weight of 923.01 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.

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
• PubChem CID: 123645748
• Molecular Formula: C43H43F5N10O4S2
• Molecular Weight: 923.01 g/mol
• Exact Mass: 922.28
• 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
• 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
• InChI: InChI=1S/C22H25N5O2S.C21H18F5N5O2S/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/h4-9,14H,10-13H2,1-3H3,(H,25,28,29);2-3,8-11H,4-7H2,1H3,(H,29,32,33)/b18-14-;16-11-
• InChIKey: DXHCMDSCLNNOOQ-MWJAXFDQSA-N
• XLogP: 7.68
• TPSA: 156.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.01
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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?

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 (CID 123645748) 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.

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?

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 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.

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?

The InChIKey is DXHCMDSCLNNOOQ-MWJAXFDQSA-N. The full InChI is InChI=1S/C22H25N5O2S.C21H18F5N5O2S/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/h4-9,14H,10-13H2,1-3H3,(H,25,28,29);2-3,8-11H,4-7H2,1H3,(H,29,32,33)/b18-14-;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-(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 has a molecular weight of 923.01 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 123645748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).