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

C24H23N3O2S — CID 4153985

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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 4153985) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile
• PubChem CID: 4153985
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)=Cc3ccccc3N3CCCC3)n2)cc1OC
• InChI: InChI=1S/C24H23N3O2S/c1-28-22-10-9-17(14-23(22)29-2)20-16-30-24(26-20)19(15-25)13-18-7-3-4-8-21(18)27-11-5-6-12-27/h3-4,7-10,13-14,16H,5-6,11-12H2,1-2H3
• InChIKey: WIXSOBPBNCZVQU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 58.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.49
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 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile (CID 4153985) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=Cc3ccccc3N3CCCC3)n2)cc1OC.

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

The InChIKey is WIXSOBPBNCZVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-28-22-10-9-17(14-23(22)29-2)20-16-30-24(26-20)19(15-25)13-18-7-3-4-8-21(18)27-11-5-6-12-27/h3-4,7-10,13-14,16H,5-6,11-12H2,1-2H3.

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

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 417.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 4153985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).