[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid

C9H14BNO4S — CID 167646707

IUPAC[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)Cc1nc(B(O)O)cs1
InChIInChI=1S/C9H14BNO4S/c1-9(2,3)15-8(12)4-7-11-6(5-16-7)10(13)14/h5,13-14H,4H2,1-3H3
InChIKeyPZBHGJMZGQYKEH-UHFFFAOYSA-N
MW243.09 g/mol
LogP-0.29
Rot. Bonds3

About [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid

[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid (PubChem CID 167646707) has the molecular formula C9H14BNO4S and a molecular weight of 243.09 g/mol. Its IUPAC name is [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid
PubChem CID167646707
Molecular FormulaC9H14BNO4S
Molecular Weight243.09 g/mol
Exact Mass243.07
IUPAC Name[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid
SMILESCC(C)(C)OC(=O)Cc1nc(B(O)O)cs1
InChIInChI=1S/C9H14BNO4S/c1-9(2,3)15-8(12)4-7-11-6(5-16-7)10(13)14/h5,13-14H,4H2,1-3H3
InChIKeyPZBHGJMZGQYKEH-UHFFFAOYSA-N
XLogP-0.29
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid?
The IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid (CID 167646707) is [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid.
What is the SMILES notation for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid?
The canonical SMILES for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid is CC(C)(C)OC(=O)Cc1nc(B(O)O)cs1.
What is the InChIKey of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid?
The InChIKey is PZBHGJMZGQYKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO4S/c1-9(2,3)15-8(12)4-7-11-6(5-16-7)10(13)14/h5,13-14H,4H2,1-3H3.
What are the key properties of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid?
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid has a molecular weight of 243.09 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid is sourced from PubChem (CID 167646707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).