5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one

C25H20F3N3O2S — CID 4613108

About 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one

5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 4613108) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 4613108
• Molecular Formula: C25H20F3N3O2S
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.12
• IUPAC Name: 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)SC1=Cc1ccc(-c2ccccc2)o1
• InChI: InChI=1S/C25H20F3N3O2S/c26-25(27,28)18-7-4-8-19(15-18)30-11-13-31(14-12-30)24-29-23(32)22(34-24)16-20-9-10-21(33-20)17-5-2-1-3-6-17/h1-10,15-16H,11-14H2
• InChIKey: UNVJUCIVTUPVGI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 4613108) is 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)SC1=Cc1ccc(-c2ccccc2)o1.

What is the InChIKey of 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is UNVJUCIVTUPVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c26-25(27,28)18-7-4-8-19(15-18)30-11-13-31(14-12-30)24-29-23(32)22(34-24)16-20-9-10-21(33-20)17-5-2-1-3-6-17/h1-10,15-16H,11-14H2.

What are the key properties of 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 483.52 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 4613108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).