(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H16BrFN2O5S — CID 2719915

About (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2719915) has the molecular formula C24H16BrFN2O5S and a molecular weight of 543.37 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2719915
• Molecular Formula: C24H16BrFN2O5S
• Molecular Weight: 543.37 g/mol
• Exact Mass: 541.99
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16BrFN2O5S/c25-18-7-10-21(33-14-15-5-8-19(26)9-6-15)17(11-18)12-22-23(29)27(24(30)34-22)13-16-3-1-2-4-20(16)28(31)32/h1-12H,13-14H2/b22-12+
• InChIKey: YJCADSSYTUMXBN-WSDLNYQXSA-N
• XLogP: 6.31
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.37
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2719915) is (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YJCADSSYTUMXBN-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H16BrFN2O5S/c25-18-7-10-21(33-14-15-5-8-19(26)9-6-15)17(11-18)12-22-23(29)27(24(30)34-22)13-16-3-1-2-4-20(16)28(31)32/h1-12H,13-14H2/b22-12+.

What are the key properties of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 543.37 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2719915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).