N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide

C23H21FN2O5S2 — CID 44916393

About N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide

N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 44916393) has the molecular formula C23H21FN2O5S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

• Compound Name: N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide
• PubChem CID: 44916393
• Molecular Formula: C23H21FN2O5S2
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.09
• IUPAC Name: N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide
• SMILES: CCOc1ccc2oc(-c3csc(NC(=O)CCCS(=O)(=O)c4ccc(F)cc4)n3)cc2c1
• InChI: InChI=1S/C23H21FN2O5S2/c1-2-30-17-7-10-20-15(12-17)13-21(31-20)19-14-32-23(25-19)26-22(27)4-3-11-33(28,29)18-8-5-16(24)6-9-18/h5-10,12-14H,2-4,11H2,1H3,(H,25,26,27)
• InChIKey: GSJYKPDSWCPAAC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide?

The IUPAC name of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide (CID 44916393) is N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide.

What is the SMILES notation for N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide?

The canonical SMILES for N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide is CCOc1ccc2oc(-c3csc(NC(=O)CCCS(=O)(=O)c4ccc(F)cc4)n3)cc2c1.

What is the InChIKey of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide?

The InChIKey is GSJYKPDSWCPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S2/c1-2-30-17-7-10-20-15(12-17)13-21(31-20)19-14-32-23(25-19)26-22(27)4-3-11-33(28,29)18-8-5-16(24)6-9-18/h5-10,12-14H,2-4,11H2,1H3,(H,25,26,27).

What are the key properties of N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide?

N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 488.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 44916393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).