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

C26H22F3N3O2S — CID 3394365

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

2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3394365) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 3394365
• Molecular Formula: C26H22F3N3O2S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.14
• IUPAC Name: 2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccccc1N1CCN(C2=NC(=O)C(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1
• InChI: InChI=1S/C26H22F3N3O2S/c1-17-5-2-3-8-21(17)31-11-13-32(14-12-31)25-30-24(33)23(35-25)16-20-9-10-22(34-20)18-6-4-7-19(15-18)26(27,28)29/h2-10,15-16H,11-14H2,1H3
• InChIKey: DLWUSWSOYNVRKM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	6.07
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-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 3394365) is 2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is Cc1ccccc1N1CCN(C2=NC(=O)C(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1.

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

The InChIKey is DLWUSWSOYNVRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c1-17-5-2-3-8-21(17)31-11-13-32(14-12-31)25-30-24(33)23(35-25)16-20-9-10-22(34-20)18-6-4-7-19(15-18)26(27,28)29/h2-10,15-16H,11-14H2,1H3.

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

2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 497.54 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3394365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).