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

C20H12FN3O4S — CID 126059630

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

N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 126059630) has the molecular formula C20H12FN3O4S and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
• PubChem CID: 126059630
• Molecular Formula: C20H12FN3O4S
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.05
• IUPAC Name: N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccco1
• InChI: InChI=1S/C20H12FN3O4S/c21-14-7-3-12(4-8-14)17-18(13-5-9-15(10-6-13)24(26)27)29-20(22-17)23-19(25)16-2-1-11-28-16/h1-11H,(H,22,23,25)
• InChIKey: NDCMVZWKRIIPTA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide?

The IUPAC name of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide (CID 126059630) is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide is O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccco1.

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

The InChIKey is NDCMVZWKRIIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O4S/c21-14-7-3-12(4-8-14)17-18(13-5-9-15(10-6-13)24(26)27)29-20(22-17)23-19(25)16-2-1-11-28-16/h1-11H,(H,22,23,25).

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

N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 126059630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).