2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

C22H22N2O5S — CID 126163876

About 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126163876) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126163876
• Molecular Formula: C22H22N2O5S
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC
• InChI: InChI=1S/C22H22N2O5S/c1-4-29-17-9-8-15(11-18(17)28-3)12-19-21(26)24(22(27)30-19)13-20(25)23-16-7-5-6-14(2)10-16/h5-12H,4,13H2,1-3H3,(H,23,25)/b19-12+
• InChIKey: JMGGYKNCPUSJAO-XDHOZWIPSA-N
• XLogP: 4.08
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	4.08
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)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126163876) is 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC.

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

The InChIKey is JMGGYKNCPUSJAO-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-29-17-9-8-15(11-18(17)28-3)12-19-21(26)24(22(27)30-19)13-20(25)23-16-7-5-6-14(2)10-16/h5-12H,4,13H2,1-3H3,(H,23,25)/b19-12+.

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

2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 426.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126163876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).