4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C24H16FN3O3S — CID 23911040

About 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23911040) has the molecular formula C24H16FN3O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23911040
• Molecular Formula: C24H16FN3O3S
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.09
• IUPAC Name: 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H16FN3O3S/c25-18-11-9-16(10-12-18)14-27-21(23-13-17-5-1-4-8-22(17)31-23)15-32-24(27)26-19-6-2-3-7-20(19)28(29)30/h1-13,15H,14H2/b26-24-
• InChIKey: BTGZDRQVWNAZHU-LCUIJRPUSA-N
• XLogP: 6.29
• TPSA: 73.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23911040) is 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1Cc1ccc(F)cc1.

What is the InChIKey of 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is BTGZDRQVWNAZHU-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H16FN3O3S/c25-18-11-9-16(10-12-18)14-27-21(23-13-17-5-1-4-8-22(17)31-23)15-32-24(27)26-19-6-2-3-7-20(19)28(29)30/h1-13,15H,14H2/b26-24-.

What are the key properties of 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 445.48 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23911040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).