3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H16N2O3S — CID 3301798

About 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3301798) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3301798
• Molecular Formula: C21H16N2O3S
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.09
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CCOc1ccc(-c2csc(C(C#N)=Cc3ccc4c(c3)OCO4)n2)cc1
• InChI: InChI=1S/C21H16N2O3S/c1-2-24-17-6-4-15(5-7-17)18-12-27-21(23-18)16(11-22)9-14-3-8-19-20(10-14)26-13-25-19/h3-10,12H,2,13H2,1H3
• InChIKey: DVKXJACNGFVZAX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 64.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.44
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3301798) is 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCOc1ccc(-c2csc(C(C#N)=Cc3ccc4c(c3)OCO4)n2)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is DVKXJACNGFVZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-2-24-17-6-4-15(5-7-17)18-12-27-21(23-18)16(11-22)9-14-3-8-19-20(10-14)26-13-25-19/h3-10,12H,2,13H2,1H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 376.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3301798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).