N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide

C21H14FN3O5S — CID 16960207

About N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 16960207) has the molecular formula C21H14FN3O5S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
• PubChem CID: 16960207
• Molecular Formula: C21H14FN3O5S
• Molecular Weight: 439.42 g/mol
• Exact Mass: 439.06
• IUPAC Name: N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
• SMILES: COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)n2)cc1F
• InChI: InChI=1S/C21H14FN3O5S/c1-29-18-7-4-13(10-15(18)22)16-11-31-21(23-16)24-20(26)19-9-8-17(30-19)12-2-5-14(6-3-12)25(27)28/h2-11H,1H3,(H,23,24,26)
• InChIKey: BZGLGILJAVDBHK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 107.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.42
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide (CID 16960207) is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide is COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)n2)cc1F.

What is the InChIKey of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?

The InChIKey is BZGLGILJAVDBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5S/c1-29-18-7-4-13(10-15(18)22)16-11-31-21(23-16)24-20(26)19-9-8-17(30-19)12-2-5-14(6-3-12)25(27)28/h2-11H,1H3,(H,23,24,26).

What are the key properties of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 16960207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).