2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C26H22N2O6S — CID 126112503

About 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126112503) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126112503
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)C2=O)cc1
• InChI: InChI=1S/C26H22N2O6S/c1-3-33-20-10-8-19(9-11-20)27-24(30)15-28-25(31)23(35-26(28)32)14-21-12-13-22(34-21)18-6-4-17(5-7-18)16(2)29/h4-14H,3,15H2,1-2H3,(H,27,30)/b23-14+
• InChIKey: QPVREGZNSXOBMM-OEAKJJBVSA-N
• XLogP: 5.22
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.22
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-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126112503) is 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)C2=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is QPVREGZNSXOBMM-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-3-33-20-10-8-19(9-11-20)27-24(30)15-28-25(31)23(35-26(28)32)14-21-12-13-22(34-21)18-6-4-17(5-7-18)16(2)29/h4-14H,3,15H2,1-2H3,(H,27,30)/b23-14+.

What are the key properties of 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 490.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126112503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).