2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile

C30H20N2O2S — CID 2953831

About 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile

2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile (PubChem CID 2953831) has the molecular formula C30H20N2O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile
• PubChem CID: 2953831
• Molecular Formula: C30H20N2O2S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.12
• IUPAC Name: 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(OCC(=O)c2ccccc2)cc1)c1nc(-c2cccc3ccccc23)cs1
• InChI: InChI=1S/C30H20N2O2S/c31-18-24(30-32-28(20-35-30)27-12-6-10-22-7-4-5-11-26(22)27)17-21-13-15-25(16-14-21)34-19-29(33)23-8-2-1-3-9-23/h1-17,20H,19H2
• InChIKey: WEYYWXWJDBVHJH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	7.29
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-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile (CID 2953831) is 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile is N#CC(=Cc1ccc(OCC(=O)c2ccccc2)cc1)c1nc(-c2cccc3ccccc23)cs1.

What is the InChIKey of 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile?

The InChIKey is WEYYWXWJDBVHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O2S/c31-18-24(30-32-28(20-35-30)27-12-6-10-22-7-4-5-11-26(22)27)17-21-13-15-25(16-14-21)34-19-29(33)23-8-2-1-3-9-23/h1-17,20H,19H2.

What are the key properties of 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile?

2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile has a molecular weight of 472.57 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-3-(4-phenacyloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2953831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).