2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide

C25H13BrF5N3O6S — CID 126259884

About 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide

2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 126259884) has the molecular formula C25H13BrF5N3O6S and a molecular weight of 658.36 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 126259884
• Molecular Formula: C25H13BrF5N3O6S
• Molecular Weight: 658.36 g/mol
• Exact Mass: 656.96
• IUPAC Name: 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C25H13BrF5N3O6S/c26-14-2-6-19(40-20-5-1-13(25(29,30)31)9-18(20)34(38)39)12(7-14)8-21-23(36)33(24(37)41-21)11-22(35)32-17-4-3-15(27)10-16(17)28/h1-10H,11H2,(H,32,35)/b21-8+
• InChIKey: GMLWVZOABUUVDR-ODCIPOBUSA-N
• XLogP: 7.12
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.36
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide (CID 126259884) is 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O)Nc1ccc(F)cc1F.

What is the InChIKey of 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

The InChIKey is GMLWVZOABUUVDR-ODCIPOBUSA-N. The full InChI is InChI=1S/C25H13BrF5N3O6S/c26-14-2-6-19(40-20-5-1-13(25(29,30)31)9-18(20)34(38)39)12(7-14)8-21-23(36)33(24(37)41-21)11-22(35)32-17-4-3-15(27)10-16(17)28/h1-10H,11H2,(H,32,35)/b21-8+.

What are the key properties of 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide?

2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 658.36 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 126259884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).