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

C23H11ClF4N2OS — CID 4710483

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

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4710483) has the molecular formula C23H11ClF4N2OS and a molecular weight of 474.87 g/mol. Its IUPAC name is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 4710483
• Molecular Formula: C23H11ClF4N2OS
• Molecular Weight: 474.87 g/mol
• Exact Mass: 474.02
• IUPAC Name: 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C23H11ClF4N2OS/c24-19-7-3-15(23(26,27)28)10-18(19)21-8-6-17(31-21)9-14(11-29)22-30-20(12-32-22)13-1-4-16(25)5-2-13/h1-10,12H
• InChIKey: GAJMRKFBJNQBKH-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.87
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4710483) is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is GAJMRKFBJNQBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11ClF4N2OS/c24-19-7-3-15(23(26,27)28)10-18(19)21-8-6-17(31-21)9-14(11-29)22-30-20(12-32-22)13-1-4-16(25)5-2-13/h1-10,12H.

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

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 474.87 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4710483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).