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

C17H22FN3O6S — CID 168884405

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[[2-(oxolan-3-yl)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](CNCCC2CCOC2)O3)S(=O)(=O)N1
InChIInChI=1S/C17H22FN3O6S/c18-16-12-5-11(7-19-3-1-10-2-4-26-9-10)27-14(12)6-13(22)17(16)21-8-15(23)20-28(21,24)25/h6,10-11,19,22H,1-5,7-9H2,(H,20,23)/t10?,11-/m1/s1
InChIKeyVGLCUPINGNGFFA-RRKGBCIJSA-N
MW415.44 g/mol
LogP0.03
Rot. Bonds6

About 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-(oxolan-3-yl)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-(oxolan-3-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884405) has the molecular formula C17H22FN3O6S and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-(oxolan-3-yl)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-(oxolan-3-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884405
Molecular FormulaC17H22FN3O6S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[[2-(oxolan-3-yl)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](CNCCC2CCOC2)O3)S(=O)(=O)N1
InChIInChI=1S/C17H22FN3O6S/c18-16-12-5-11(7-19-3-1-10-2-4-26-9-10)27-14(12)6-13(22)17(16)21-8-15(23)20-28(21,24)25/h6,10-11,19,22H,1-5,7-9H2,(H,20,23)/t10?,11-/m1/s1
InChIKeyVGLCUPINGNGFFA-RRKGBCIJSA-N
XLogP0.03
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.03
H-Bond Donors ≤ 53
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-(oxolan-3-yl)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-(oxolan-3-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884405) is 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-(oxolan-3-yl)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-(oxolan-3-yl)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-(oxolan-3-yl)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](CNCCC2CCOC2)O3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-(oxolan-3-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VGLCUPINGNGFFA-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H22FN3O6S/c18-16-12-5-11(7-19-3-1-10-2-4-26-9-10)27-14(12)6-13(22)17(16)21-8-15(23)20-28(21,24)25/h6,10-11,19,22H,1-5,7-9H2,(H,20,23)/t10?,11-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-(oxolan-3-yl)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-(oxolan-3-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 415.44 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 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-(oxolan-3-yl)ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).