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

C21H19BrFNO3S — CID 73372369

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

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 73372369) has the molecular formula C21H19BrFNO3S and a molecular weight of 464.36 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 73372369
• Molecular Formula: C21H19BrFNO3S
• Molecular Weight: 464.36 g/mol
• Exact Mass: 463.03
• IUPAC Name: 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)CN1C(=O)SC(=Cc2cc(Br)ccc2OCc2ccccc2F)C1=O
• InChI: InChI=1S/C21H19BrFNO3S/c1-13(2)11-24-20(25)19(28-21(24)26)10-15-9-16(22)7-8-18(15)27-12-14-5-3-4-6-17(14)23/h3-10,13H,11-12H2,1-2H3
• InChIKey: AMNZFADFOIYMDV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.36
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 73372369) is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is CC(C)CN1C(=O)SC(=Cc2cc(Br)ccc2OCc2ccccc2F)C1=O.

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

The InChIKey is AMNZFADFOIYMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO3S/c1-13(2)11-24-20(25)19(28-21(24)26)10-15-9-16(22)7-8-18(15)27-12-14-5-3-4-6-17(14)23/h3-10,13H,11-12H2,1-2H3.

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

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 464.36 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73372369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).