3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

C24H15F3N2O2S — CID 5262536

About 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (PubChem CID 5262536) has the molecular formula C24H15F3N2O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
• PubChem CID: 5262536
• Molecular Formula: C24H15F3N2O2S
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.08
• IUPAC Name: 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(-c2csc(C(C#N)=C(O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)n2)cc1
• InChI: InChI=1S/C24H15F3N2O2S/c1-14-5-7-15(8-6-14)19-13-32-23(29-19)18(12-28)22(30)21-10-9-20(31-21)16-3-2-4-17(11-16)24(25,26)27/h2-11,13,30H,1H3
• InChIKey: BEGVGSFQSHSMME-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?

The IUPAC name of 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (CID 5262536) is 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=C(O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)n2)cc1.

What is the InChIKey of 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?

The InChIKey is BEGVGSFQSHSMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O2S/c1-14-5-7-15(8-6-14)19-13-32-23(29-19)18(12-28)22(30)21-10-9-20(31-21)16-3-2-4-17(11-16)24(25,26)27/h2-11,13,30H,1H3.

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

3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile has a molecular weight of 452.46 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5262536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).