3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H11ClFN3O3S — CID 3816884

About 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3816884) has the molecular formula C22H11ClFN3O3S and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3816884
• Molecular Formula: C22H11ClFN3O3S
• Molecular Weight: 451.87 g/mol
• Exact Mass: 451.02
• IUPAC Name: 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C22H11ClFN3O3S/c23-19-10-16(27(28)29)5-7-18(19)21-8-6-17(30-21)9-14(11-25)22-26-20(12-31-22)13-1-3-15(24)4-2-13/h1-10,12H
• InChIKey: FZNPKCRFWROEMM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 92.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.87
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3816884) is 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is FZNPKCRFWROEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClFN3O3S/c23-19-10-16(27(28)29)5-7-18(19)21-8-6-17(30-21)9-14(11-25)22-26-20(12-31-22)13-1-3-15(24)4-2-13/h1-10,12H.

What are the key properties of 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 451.87 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3816884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).