[2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid

C4H6BNO3S — CID 45121637

IUPAC[2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid
SMILESOCc1nc(B(O)O)cs1
InChIInChI=1S/C4H6BNO3S/c7-1-4-6-3(2-10-4)5(8)9/h2,7-9H,1H2
InChIKeyMLXZHKDAUSPXJG-UHFFFAOYSA-N
MW158.97 g/mol
LogP-1.68
Rot. Bonds2

About [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid

[2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid (PubChem CID 45121637) has the molecular formula C4H6BNO3S and a molecular weight of 158.97 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid
PubChem CID45121637
Molecular FormulaC4H6BNO3S
Molecular Weight158.97 g/mol
Exact Mass159.02
IUPAC Name[2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid
SMILESOCc1nc(B(O)O)cs1
InChIInChI=1S/C4H6BNO3S/c7-1-4-6-3(2-10-4)5(8)9/h2,7-9H,1H2
InChIKeyMLXZHKDAUSPXJG-UHFFFAOYSA-N
XLogP-1.68
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.97
LogP ≤ 5-1.68
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-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid?
The IUPAC name of [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid (CID 45121637) is [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid.
What is the SMILES notation for [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid?
The canonical SMILES for [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid is OCc1nc(B(O)O)cs1.
What is the InChIKey of [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid?
The InChIKey is MLXZHKDAUSPXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BNO3S/c7-1-4-6-3(2-10-4)5(8)9/h2,7-9H,1H2.
What are the key properties of [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid?
[2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid has a molecular weight of 158.97 g/mol, XLogP of -1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1,3-thiazol-4-yl]boronic acid is sourced from PubChem (CID 45121637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).