2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

C30H29FN2O5S — CID 126338789

About 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 126338789) has the molecular formula C30H29FN2O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 126338789
• Molecular Formula: C30H29FN2O5S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C30H29FN2O5S/c1-4-37-26-15-21(7-14-25(26)38-18-20-5-10-23(31)11-6-20)16-27-29(35)33(30(36)39-27)17-28(34)32-24-12-8-22(9-13-24)19(2)3/h5-16,19H,4,17-18H2,1-3H3,(H,32,34)/b27-16-
• InChIKey: QSCJVNIHEWKSLC-YUMHPJSZSA-N
• XLogP: 6.60
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.60
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-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 126338789) is 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCc1ccc(F)cc1.

What is the InChIKey of 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is QSCJVNIHEWKSLC-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H29FN2O5S/c1-4-37-26-15-21(7-14-25(26)38-18-20-5-10-23(31)11-6-20)16-27-29(35)33(30(36)39-27)17-28(34)32-24-12-8-22(9-13-24)19(2)3/h5-16,19H,4,17-18H2,1-3H3,(H,32,34)/b27-16-.

What are the key properties of 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 548.64 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126338789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).