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

C21H15F3N2O2S — CID 3744351

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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 3744351) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
• PubChem CID: 3744351
• Molecular Formula: C21H15F3N2O2S
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.08
• IUPAC Name: 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)=Cc3ccccc3C(F)(F)F)n2)cc1OC
• InChI: InChI=1S/C21H15F3N2O2S/c1-27-18-8-7-14(10-19(18)28-2)17-12-29-20(26-17)15(11-25)9-13-5-3-4-6-16(13)21(22,23)24/h3-10,12H,1-2H3
• InChIKey: KOVPNJDZXGNZDP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 3744351) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=Cc3ccccc3C(F)(F)F)n2)cc1OC.

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

The InChIKey is KOVPNJDZXGNZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-27-18-8-7-14(10-19(18)28-2)17-12-29-20(26-17)15(11-25)9-13-5-3-4-6-16(13)21(22,23)24/h3-10,12H,1-2H3.

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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 416.42 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 3744351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).