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

C19H26FN3O6S — CID 168884339

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclopentyl]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)CCCC2)O3)S(=O)(=O)N1
InChIInChI=1S/C19H26FN3O6S/c20-17-13-7-12(9-21-6-5-19(11-24)3-1-2-4-19)29-15(13)8-14(25)18(17)23-10-16(26)22-30(23,27)28/h8,12,21,24-25H,1-7,9-11H2,(H,22,26)/t12-/m1/s1
InChIKeyGVLIXHACMSVQSK-GFCCVEGCSA-N
MW443.50 g/mol
LogP0.55
Rot. Bonds7

About 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclopentyl]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)cyclopentyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884339) has the molecular formula C19H26FN3O6S and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclopentyl]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)cyclopentyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884339
Molecular FormulaC19H26FN3O6S
Molecular Weight443.50 g/mol
Exact Mass443.15
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclopentyl]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)CCCC2)O3)S(=O)(=O)N1
InChIInChI=1S/C19H26FN3O6S/c20-17-13-7-12(9-21-6-5-19(11-24)3-1-2-4-19)29-15(13)8-14(25)18(17)23-10-16(26)22-30(23,27)28/h8,12,21,24-25H,1-7,9-11H2,(H,22,26)/t12-/m1/s1
InChIKeyGVLIXHACMSVQSK-GFCCVEGCSA-N
XLogP0.55
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.55
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)cyclopentyl]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)cyclopentyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884339) is 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclopentyl]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)cyclopentyl]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)cyclopentyl]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)CCCC2)O3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclopentyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is GVLIXHACMSVQSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H26FN3O6S/c20-17-13-7-12(9-21-6-5-19(11-24)3-1-2-4-19)29-15(13)8-14(25)18(17)23-10-16(26)22-30(23,27)28/h8,12,21,24-25H,1-7,9-11H2,(H,22,26)/t12-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[[2-[1-(hydroxymethyl)cyclopentyl]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)cyclopentyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 443.50 g/mol, XLogP of 0.55, 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)cyclopentyl]ethylamino]methyl]-2,3-dihydro-1-benzofuran-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).