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

C20H18F3N3O2S — CID 3750262

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

2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3750262) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 3750262
• Molecular Formula: C20H18F3N3O2S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.11
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: CN1CCN(C2=NC(=O)C(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1
• InChI: InChI=1S/C20H18F3N3O2S/c1-25-7-9-26(10-8-25)19-24-18(27)17(29-19)12-15-5-6-16(28-15)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3
• InChIKey: VTSVUDWSZZKQCW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	4.18
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 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 3750262) is 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)C(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1.

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

The InChIKey is VTSVUDWSZZKQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-25-7-9-26(10-8-25)19-24-18(27)17(29-19)12-15-5-6-16(28-15)13-3-2-4-14(11-13)20(21,22)23/h2-6,11-12H,7-10H2,1H3.

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

2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 421.44 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3750262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).