N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide

C21H14FN3O5S — CID 147109705

About N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 147109705) has the molecular formula C21H14FN3O5S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
• PubChem CID: 147109705
• Molecular Formula: C21H14FN3O5S
• Molecular Weight: 439.42 g/mol
• Exact Mass: 439.06
• IUPAC Name: N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
• SMILES: Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C21H14FN3O5S/c1-12-2-4-13(5-3-12)18-20(29-15-8-6-14(22)7-9-15)31-21(23-18)24-19(26)16-10-11-17(30-16)25(27)28/h2-11H,1H3,(H,23,24,26)
• InChIKey: BMGODPWFCAZZCJ-UHFFFAOYSA-N
• XLogP: 5.80
• 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	5.80
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-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?

The IUPAC name of N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 147109705) is N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide.

What is the SMILES notation for N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?

The canonical SMILES for N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide is Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2Oc2ccc(F)cc2)cc1.

What is the InChIKey of N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?

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

What are the key properties of N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide?

N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-fluorophenoxy)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 147109705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).