2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

C25H20ClFN4O4S — CID 126347359

About 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126347359) has the molecular formula C25H20ClFN4O4S and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126347359
• Molecular Formula: C25H20ClFN4O4S
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.09
• IUPAC Name: 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)C2=O)cc1
• InChI: InChI=1S/C25H20ClFN4O4S/c1-14(2)16-6-8-17(9-7-16)29-21(32)13-31-23(33)20(36-25(31)34)11-15-4-3-5-18(10-15)35-22-19(27)12-28-24(26)30-22/h3-12,14H,13H2,1-2H3,(H,29,32)/b20-11+
• InChIKey: ATCKBCREYSGBPI-RGVLZGJSSA-N
• XLogP: 5.86
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126347359) is 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is ATCKBCREYSGBPI-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H20ClFN4O4S/c1-14(2)16-6-8-17(9-7-16)29-21(32)13-31-23(33)20(36-25(31)34)11-15-4-3-5-18(10-15)35-22-19(27)12-28-24(26)30-22/h3-12,14H,13H2,1-2H3,(H,29,32)/b20-11+.

What are the key properties of 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 526.98 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126347359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).