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

C27H19BrF3N3O6S — CID 126184058

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-dimethylphenyl)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-dimethylphenyl)acetamide (PubChem CID 126184058) has the molecular formula C27H19BrF3N3O6S and a molecular weight of 650.43 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-dimethylphenyl)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-dimethylphenyl)acetamide
• PubChem CID: 126184058
• Molecular Formula: C27H19BrF3N3O6S
• Molecular Weight: 650.43 g/mol
• Exact Mass: 649.01
• 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-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)c(C)c1
• InChI: InChI=1S/C27H19BrF3N3O6S/c1-14-3-6-19(15(2)9-14)32-24(35)13-33-25(36)23(41-26(33)37)11-16-10-18(28)5-8-21(16)40-22-7-4-17(27(29,30)31)12-20(22)34(38)39/h3-12H,13H2,1-2H3,(H,32,35)/b23-11+
• InChIKey: IORBVBZBRFRBHB-FOKLQQMPSA-N
• XLogP: 7.46
• 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	650.43
LogP ≤ 5	7.46
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-dimethylphenyl)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-dimethylphenyl)acetamide (CID 126184058) 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-dimethylphenyl)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-dimethylphenyl)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-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)c(C)c1.

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-dimethylphenyl)acetamide?

The InChIKey is IORBVBZBRFRBHB-FOKLQQMPSA-N. The full InChI is InChI=1S/C27H19BrF3N3O6S/c1-14-3-6-19(15(2)9-14)32-24(35)13-33-25(36)23(41-26(33)37)11-16-10-18(28)5-8-21(16)40-22-7-4-17(27(29,30)31)12-20(22)34(38)39/h3-12H,13H2,1-2H3,(H,32,35)/b23-11+.

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-dimethylphenyl)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-dimethylphenyl)acetamide has a molecular weight of 650.43 g/mol, XLogP of 7.46, 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-dimethylphenyl)acetamide is sourced from PubChem (CID 126184058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).