ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate

C25H17FN2O3S — CID 6020079

About ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate (PubChem CID 6020079) has the molecular formula C25H17FN2O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate
• PubChem CID: 6020079
• Molecular Formula: C25H17FN2O3S
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.09
• IUPAC Name: ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccc(F)cc4)cs3)o2)cc1
• InChI: InChI=1S/C25H17FN2O3S/c1-2-30-25(29)18-5-3-17(4-6-18)23-12-11-21(31-23)13-19(14-27)24-28-22(15-32-24)16-7-9-20(26)10-8-16/h3-13,15H,2H2,1H3/b19-13+
• InChIKey: GZUOCHSCSVKLJO-CPNJWEJPSA-N
• XLogP: 6.45
• TPSA: 76.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	6.45
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 ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate (CID 6020079) is ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccc(F)cc4)cs3)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate?

The InChIKey is GZUOCHSCSVKLJO-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H17FN2O3S/c1-2-30-25(29)18-5-3-17(4-6-18)23-12-11-21(31-23)13-19(14-27)24-28-22(15-32-24)16-7-9-20(26)10-8-16/h3-13,15H,2H2,1H3/b19-13+.

What are the key properties of ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate?

ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate has a molecular weight of 444.49 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 6020079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).