3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C26H14Cl2N2O2S — CID 5262366

About 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 5262366) has the molecular formula C26H14Cl2N2O2S and a molecular weight of 489.38 g/mol. Its IUPAC name is 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 5262366
• Molecular Formula: C26H14Cl2N2O2S
• Molecular Weight: 489.38 g/mol
• Exact Mass: 488.02
• IUPAC Name: 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#CC(=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C26H14Cl2N2O2S/c27-18-7-8-21(28)19(12-18)23-9-10-24(32-23)25(31)20(13-29)26-30-22(14-33-26)17-6-5-15-3-1-2-4-16(15)11-17/h1-12,14,31H
• InChIKey: IRMKSHBXRKRIRP-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 5262366) is 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1nc(-c2ccc3ccccc3c2)cs1.

What is the InChIKey of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is IRMKSHBXRKRIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl2N2O2S/c27-18-7-8-21(28)19(12-18)23-9-10-24(32-23)25(31)20(13-29)26-30-22(14-33-26)17-6-5-15-3-1-2-4-16(15)11-17/h1-12,14,31H.

What are the key properties of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 489.38 g/mol, XLogP of 8.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5262366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).