2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C26H26FN3O3S — CID 50864807

About 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 50864807) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 50864807
• Molecular Formula: C26H26FN3O3S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc21
• InChI: InChI=1S/C26H26FN3O3S/c1-15-10-21-20(16(2)13-26(3,4)29(21)5)11-17(15)12-22-24(32)30(25(33)34-22)14-23(31)28-19-8-6-18(27)7-9-19/h6-13H,14H2,1-5H3,(H,28,31)/b22-12+
• InChIKey: SHNNOIVTTBVCTL-WSDLNYQXSA-N
• XLogP: 5.44
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 50864807) is 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc21.

What is the InChIKey of 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is SHNNOIVTTBVCTL-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-15-10-21-20(16(2)13-26(3,4)29(21)5)11-17(15)12-22-24(32)30(25(33)34-22)14-23(31)28-19-8-6-18(27)7-9-19/h6-13H,14H2,1-5H3,(H,28,31)/b22-12+.

What are the key properties of 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 479.58 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2,4-dioxo-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50864807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).