5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C18H24FN3O5S — CID 168884397

About 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884397) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 168884397
• Molecular Formula: C18H24FN3O5S
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.14
• IUPAC Name: 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(O)cc3c(c2F)CC(CNCCC2CCOCC2)O3)S(=O)N1
• InChI: InChI=1S/C18H24FN3O5S/c19-17-13-7-12(9-20-4-1-11-2-5-26-6-3-11)27-15(13)8-14(23)18(17)22-10-16(24)21-28(22)25/h8,11-12,20,23H,1-7,9-10H2,(H,21,24)
• InChIKey: YJHYJPQWECQHOD-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168884397) is 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CC(CNCCC2CCOCC2)O3)S(=O)N1.

What is the InChIKey of 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is YJHYJPQWECQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c19-17-13-7-12(9-20-4-1-11-2-5-26-6-3-11)27-15(13)8-14(23)18(17)22-10-16(24)21-28(22)25/h8,11-12,20,23H,1-7,9-10H2,(H,21,24).

What are the key properties of 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?

5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 413.47 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-6-hydroxy-2-[[2-(oxan-4-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).