2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide

C25H28N2O6S — CID 126364243

About 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide

2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126364243) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126364243
• Molecular Formula: C25H28N2O6S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC
• InChI: InChI=1S/C25H28N2O6S/c1-4-6-13-33-20-12-11-17(14-21(20)32-5-2)15-22-24(29)27(25(30)34-22)16-23(28)26-18-9-7-8-10-19(18)31-3/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,26,28)/b22-15-
• InChIKey: WIAQJQBZYWJIBK-JCMHNJIXSA-N
• XLogP: 4.95
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 126364243) is 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC.

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

The InChIKey is WIAQJQBZYWJIBK-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-4-6-13-33-20-12-11-17(14-21(20)32-5-2)15-22-24(29)27(25(30)34-22)16-23(28)26-18-9-7-8-10-19(18)31-3/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,26,28)/b22-15-.

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

2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 484.57 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126364243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).