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

C27H22FN3O7S — CID 126171812

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

2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126171812) has the molecular formula C27H22FN3O7S and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126171812
• Molecular Formula: C27H22FN3O7S
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H22FN3O7S/c1-2-37-23-13-17(6-11-22(23)38-16-18-4-3-5-21(12-18)31(35)36)14-24-26(33)30(27(34)39-24)15-25(32)29-20-9-7-19(28)8-10-20/h3-14H,2,15-16H2,1H3,(H,29,32)/b24-14+
• InChIKey: ZDTRARDLDZKJQX-ZVHZXABRSA-N
• XLogP: 5.39
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 126171812) is 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is ZDTRARDLDZKJQX-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H22FN3O7S/c1-2-37-23-13-17(6-11-22(23)38-16-18-4-3-5-21(12-18)31(35)36)14-24-26(33)30(27(34)39-24)15-25(32)29-20-9-7-19(28)8-10-20/h3-14H,2,15-16H2,1H3,(H,29,32)/b24-14+.

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

2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 551.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126171812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).