5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C24H26FN3OS — CID 69013031

About 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 69013031) has the molecular formula C24H26FN3OS and a molecular weight of 423.56 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 69013031
• Molecular Formula: C24H26FN3OS
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.18
• IUPAC Name: 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: CC(C)(C)c1ccc(C=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1
• InChI: InChI=1S/C24H26FN3OS/c1-24(2,3)18-10-8-17(9-11-18)16-21-22(29)26-23(30-21)28-14-12-27(13-15-28)20-7-5-4-6-19(20)25/h4-11,16H,12-15H2,1-3H3
• InChIKey: XYHCRBWEEJGWJE-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 69013031) is 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is CC(C)(C)c1ccc(C=C2SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is XYHCRBWEEJGWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3OS/c1-24(2,3)18-10-8-17(9-11-18)16-21-22(29)26-23(30-21)28-14-12-27(13-15-28)20-7-5-4-6-19(20)25/h4-11,16H,12-15H2,1-3H3.

What are the key properties of 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?

5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 69013031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).