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

C27H21BrFN3O7S — CID 126255363

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

2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126255363) has the molecular formula C27H21BrFN3O7S and a molecular weight of 630.45 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126255363
• Molecular Formula: C27H21BrFN3O7S
• Molecular Weight: 630.45 g/mol
• Exact Mass: 629.03
• IUPAC Name: 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H21BrFN3O7S/c1-2-38-22-10-17(21(28)13-23(22)39-15-16-5-3-8-20(9-16)32(36)37)11-24-26(34)31(27(35)40-24)14-25(33)30-19-7-4-6-18(29)12-19/h3-13H,2,14-15H2,1H3,(H,30,33)/b24-11+
• InChIKey: MUBGWJFETZBEHX-BHGWPJFGSA-N
• XLogP: 6.15
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.45
LogP ≤ 5	6.15
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-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126255363) is 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is MUBGWJFETZBEHX-BHGWPJFGSA-N. The full InChI is InChI=1S/C27H21BrFN3O7S/c1-2-38-22-10-17(21(28)13-23(22)39-15-16-5-3-8-20(9-16)32(36)37)11-24-26(34)31(27(35)40-24)14-25(33)30-19-7-4-6-18(29)12-19/h3-13H,2,14-15H2,1H3,(H,30,33)/b24-11+.

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

2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 630.45 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126255363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).