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

C25H28N2O5S — CID 126258599

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

2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126258599) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126258599
• Molecular Formula: C25H28N2O5S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCOc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1C(C)C
• InChI: InChI=1S/C25H28N2O5S/c1-6-32-21-11-16(4)17(12-20(21)15(2)3)13-22-24(29)27(25(30)33-22)14-23(28)26-18-7-9-19(31-5)10-8-18/h7-13,15H,6,14H2,1-5H3,(H,26,28)/b22-13+
• InChIKey: XTPZKJICRRMPEY-LPYMAVHISA-N
• XLogP: 5.20
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.20
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-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126258599) is 2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is CCOc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1C(C)C.

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

The InChIKey is XTPZKJICRRMPEY-LPYMAVHISA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-6-32-21-11-16(4)17(12-20(21)15(2)3)13-22-24(29)27(25(30)33-22)14-23(28)26-18-7-9-19(31-5)10-8-18/h7-13,15H,6,14H2,1-5H3,(H,26,28)/b22-13+.

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

2-[(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 468.58 g/mol, XLogP of 5.20, 8 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-2-methyl-5-propan-2-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126258599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).