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

C18H24FN3O6S — CID 168884351

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCC2(CO)CCC2)O3)S(=O)(=O)N1
InChIInChI=1S/C18H24FN3O6S/c19-16-12-6-11(8-20-5-4-18(10-23)2-1-3-18)28-14(12)7-13(24)17(16)22-9-15(25)21-29(22,26)27/h7,11,20,23-24H,1-6,8-10H2,(H,21,25)/t11-/m1/s1
InChIKeyWNHCVCJODIABQY-LLVKDONJSA-N
MW429.47 g/mol
LogP0.16
Rot. Bonds7

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

5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884351) has the molecular formula C18H24FN3O6S and a molecular weight of 429.47 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884351
Molecular FormulaC18H24FN3O6S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCCC2(CO)CCC2)O3)S(=O)(=O)N1
InChIInChI=1S/C18H24FN3O6S/c19-16-12-6-11(8-20-5-4-18(10-23)2-1-3-18)28-14(12)7-13(24)17(16)22-9-15(25)21-29(22,26)27/h7,11,20,23-24H,1-6,8-10H2,(H,21,25)/t11-/m1/s1
InChIKeyWNHCVCJODIABQY-LLVKDONJSA-N
XLogP0.16
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884351) is 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-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](CNCCC2(CO)CCC2)O3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WNHCVCJODIABQY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24FN3O6S/c19-16-12-6-11(8-20-5-4-18(10-23)2-1-3-18)28-14(12)7-13(24)17(16)22-9-15(25)21-29(22,26)27/h7,11,20,23-24H,1-6,8-10H2,(H,21,25)/t11-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 429.47 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclobutyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).