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

C24H20N2O5S — CID 126110386

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

2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126110386) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126110386
• Molecular Formula: C24H20N2O5S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.11
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4)o3)C2=O)cc1
• InChI: InChI=1S/C24H20N2O5S/c1-2-30-18-10-8-17(9-11-18)25-22(27)15-26-23(28)21(32-24(26)29)14-19-12-13-20(31-19)16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,25,27)/b21-14+
• InChIKey: IHVKUGUZFQVGCB-KGENOOAVSA-N
• XLogP: 5.02
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126110386) is 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4)o3)C2=O)cc1.

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

The InChIKey is IHVKUGUZFQVGCB-KGENOOAVSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-2-30-18-10-8-17(9-11-18)25-22(27)15-26-23(28)21(32-24(26)29)14-19-12-13-20(31-19)16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,25,27)/b21-14+.

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

2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 448.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126110386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).