[1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid

C10H9BF2N2O3S — CID 71245918

IUPAC[1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid
SMILESO=c1sc2nc(B(O)O)ccc2n1CC1CC1(F)F
InChIInChI=1S/C10H9BF2N2O3S/c12-10(13)3-5(10)4-15-6-1-2-7(11(17)18)14-8(6)19-9(15)16/h1-2,5,17-18H,3-4H2
InChIKeyOHTZMHCNBIJSIN-UHFFFAOYSA-N
MW286.07 g/mol
LogP-0.21
Rot. Bonds3

About [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid

[1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid (PubChem CID 71245918) has the molecular formula C10H9BF2N2O3S and a molecular weight of 286.07 g/mol. Its IUPAC name is [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid
PubChem CID71245918
Molecular FormulaC10H9BF2N2O3S
Molecular Weight286.07 g/mol
Exact Mass286.04
IUPAC Name[1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid
SMILESO=c1sc2nc(B(O)O)ccc2n1CC1CC1(F)F
InChIInChI=1S/C10H9BF2N2O3S/c12-10(13)3-5(10)4-15-6-1-2-7(11(17)18)14-8(6)19-9(15)16/h1-2,5,17-18H,3-4H2
InChIKeyOHTZMHCNBIJSIN-UHFFFAOYSA-N
XLogP-0.21
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid?
The IUPAC name of [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid (CID 71245918) is [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid.
What is the SMILES notation for [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid?
The canonical SMILES for [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid is O=c1sc2nc(B(O)O)ccc2n1CC1CC1(F)F.
What is the InChIKey of [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid?
The InChIKey is OHTZMHCNBIJSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BF2N2O3S/c12-10(13)3-5(10)4-15-6-1-2-7(11(17)18)14-8(6)19-9(15)16/h1-2,5,17-18H,3-4H2.
What are the key properties of [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid?
[1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid has a molecular weight of 286.07 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,2-difluorocyclopropyl)methyl]-2-oxo-[1,3]thiazolo[5,4-b]pyridin-5-yl]boronic acid is sourced from PubChem (CID 71245918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).