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

C32H33N3O7S — CID 126157862

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

2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126157862) has the molecular formula C32H33N3O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126157862
• Molecular Formula: C32H33N3O7S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C32H33N3O7S/c1-5-41-27-16-21(10-15-26(27)42-19-30(37)34-25-9-7-6-8-24(25)20(2)3)17-28-31(38)35(32(39)43-28)18-29(36)33-22-11-13-23(40-4)14-12-22/h6-17,20H,5,18-19H2,1-4H3,(H,33,36)(H,34,37)/b28-17+
• InChIKey: HGIDJTHERPZCKX-OGLMXYFKSA-N
• XLogP: 5.91
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126157862) is 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C.

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

The InChIKey is HGIDJTHERPZCKX-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H33N3O7S/c1-5-41-27-16-21(10-15-26(27)42-19-30(37)34-25-9-7-6-8-24(25)20(2)3)17-28-31(38)35(32(39)43-28)18-29(36)33-22-11-13-23(40-4)14-12-22/h6-17,20H,5,18-19H2,1-4H3,(H,33,36)(H,34,37)/b28-17+.

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

2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 603.70 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126157862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).