2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

C27H30N2O5S — CID 126157696

About 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 126157696) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 126157696
• Molecular Formula: C27H30N2O5S
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.19
• IUPAC Name: 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OCC)c1OCC
• InChI: InChI=1S/C27H30N2O5S/c1-6-10-20-13-19(14-21(33-7-2)25(20)34-8-3)15-22-26(31)29(27(32)35-22)16-23(30)28-24-17(4)11-9-12-18(24)5/h6,9,11-15H,1,7-8,10,16H2,2-5H3,(H,28,30)/b22-15+
• InChIKey: BEXZVKYSGXJCMI-PXLXIMEGSA-N
• XLogP: 5.50
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 126157696) is 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OCC)c1OCC.

What is the InChIKey of 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is BEXZVKYSGXJCMI-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-6-10-20-13-19(14-21(33-7-2)25(20)34-8-3)15-22-26(31)29(27(32)35-22)16-23(30)28-24-17(4)11-9-12-18(24)5/h6,9,11-15H,1,7-8,10,16H2,2-5H3,(H,28,30)/b22-15+.

What are the key properties of 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 494.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 126157696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).