3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

C23H19ClF3N3S — CID 5116336

About 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5116336) has the molecular formula C23H19ClF3N3S and a molecular weight of 461.94 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 5116336
• Molecular Formula: C23H19ClF3N3S
• Molecular Weight: 461.94 g/mol
• Exact Mass: 461.09
• IUPAC Name: 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CC(C)Cc1ccc(-c2csc(C(C#N)=CNc3ccc(Cl)cc3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C23H19ClF3N3S/c1-14(2)9-15-3-5-16(6-4-15)21-13-31-22(30-21)17(11-28)12-29-20-8-7-18(24)10-19(20)23(25,26)27/h3-8,10,12-14,29H,9H2,1-2H3
• InChIKey: OZLJMXXPNAYOHW-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.94
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
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-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5116336) is 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is CC(C)Cc1ccc(-c2csc(C(C#N)=CNc3ccc(Cl)cc3C(F)(F)F)n2)cc1.

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

The InChIKey is OZLJMXXPNAYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3S/c1-14(2)9-15-3-5-16(6-4-15)21-13-31-22(30-21)17(11-28)12-29-20-8-7-18(24)10-19(20)23(25,26)27/h3-8,10,12-14,29H,9H2,1-2H3.

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

3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 461.94 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5116336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).