2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide

C25H15F4N3O2S — CID 3604573

About 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide

2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3604573) has the molecular formula C25H15F4N3O2S and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3604573
• Molecular Formula: C25H15F4N3O2S
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.08
• IUPAC Name: 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc(-c2ccccc2F)o1)C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C25H15F4N3O2S/c26-21-7-2-1-6-20(21)22-9-8-18(34-22)12-16(13-30)23(33)32-24-31-14-19(35-24)11-15-4-3-5-17(10-15)25(27,28)29/h1-10,12,14H,11H2,(H,31,32,33)
• InChIKey: WLANFJMAPLBCLO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 3604573) is 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2ccccc2F)o1)C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is WLANFJMAPLBCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N3O2S/c26-21-7-2-1-6-20(21)22-9-8-18(34-22)12-16(13-30)23(33)32-24-31-14-19(35-24)11-15-4-3-5-17(10-15)25(27,28)29/h1-10,12,14H,11H2,(H,31,32,33).

What are the key properties of 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 497.47 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3604573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).