[2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid

C7H9BF2N2O3S — CID 164656531

IUPAC[2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid
SMILESCC(F)(F)CC(=O)Nc1ncc(B(O)O)s1
InChIInChI=1S/C7H9BF2N2O3S/c1-7(9,10)2-5(13)12-6-11-3-4(16-6)8(14)15/h3,14-15H,2H2,1H3,(H,11,12,13)
InChIKeyUQHGQSGCEJFGMH-UHFFFAOYSA-N
MW250.03 g/mol
LogP-0.19
Rot. Bonds4

About [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid

[2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid (PubChem CID 164656531) has the molecular formula C7H9BF2N2O3S and a molecular weight of 250.03 g/mol. Its IUPAC name is [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid
PubChem CID164656531
Molecular FormulaC7H9BF2N2O3S
Molecular Weight250.03 g/mol
Exact Mass250.04
IUPAC Name[2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid
SMILESCC(F)(F)CC(=O)Nc1ncc(B(O)O)s1
InChIInChI=1S/C7H9BF2N2O3S/c1-7(9,10)2-5(13)12-6-11-3-4(16-6)8(14)15/h3,14-15H,2H2,1H3,(H,11,12,13)
InChIKeyUQHGQSGCEJFGMH-UHFFFAOYSA-N
XLogP-0.19
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.03
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid?
The IUPAC name of [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid (CID 164656531) is [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid.
What is the SMILES notation for [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid?
The canonical SMILES for [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid is CC(F)(F)CC(=O)Nc1ncc(B(O)O)s1.
What is the InChIKey of [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid?
The InChIKey is UQHGQSGCEJFGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BF2N2O3S/c1-7(9,10)2-5(13)12-6-11-3-4(16-6)8(14)15/h3,14-15H,2H2,1H3,(H,11,12,13).
What are the key properties of [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid?
[2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid has a molecular weight of 250.03 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluorobutanoylamino)-1,3-thiazol-5-yl]boronic acid is sourced from PubChem (CID 164656531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).