5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H24FN3O5S — CID 168884377

About 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884377) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 168884377
• Molecular Formula: C18H24FN3O5S
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.14
• IUPAC Name: 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCC2CCCC2)O3)S(=O)(=O)N1
• InChI: InChI=1S/C18H24FN3O5S/c19-17-13-7-12(9-20-6-5-11-3-1-2-4-11)27-15(13)8-14(23)18(17)22-10-16(24)21-28(22,25)26/h8,11-12,20,23H,1-7,9-10H2,(H,21,24)/t12-/m1/s1
• InChIKey: MRMNEQGEMRSRMJ-GFCCVEGCSA-N
• XLogP: 1.19
• TPSA: 107.97 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	1.19
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-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884377) is 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

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

The canonical SMILES for 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCC2CCCC2)O3)S(=O)(=O)N1.

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

The InChIKey is MRMNEQGEMRSRMJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c19-17-13-7-12(9-20-6-5-11-3-1-2-4-11)27-15(13)8-14(23)18(17)22-10-16(24)21-28(22,25)26/h8,11-12,20,23H,1-7,9-10H2,(H,21,24)/t12-/m1/s1.

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

5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 413.47 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[(2-cyclopentylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).