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

C22H20N2O2S — CID 3533411

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

3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3533411) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3533411
• Molecular Formula: C22H20N2O2S
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.12
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CCc1ccc(-c2csc(C(C#N)=Cc3ccc(OC)cc3OC)n2)cc1
• InChI: InChI=1S/C22H20N2O2S/c1-4-15-5-7-16(8-6-15)20-14-27-22(24-20)18(13-23)11-17-9-10-19(25-2)12-21(17)26-3/h5-12,14H,4H2,1-3H3
• InChIKey: AQJCUBJAKBEMTF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	5.45
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 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3533411) is 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCc1ccc(-c2csc(C(C#N)=Cc3ccc(OC)cc3OC)n2)cc1.

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

The InChIKey is AQJCUBJAKBEMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-4-15-5-7-16(8-6-15)20-14-27-22(24-20)18(13-23)11-17-9-10-19(25-2)12-21(17)26-3/h5-12,14H,4H2,1-3H3.

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

3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 376.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3533411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).