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

C9H8BNO3S — CID 142729083

IUPAC[4-(1,3-thiazol-2-yl)phenoxy]boronic acid
SMILESOB(O)Oc1ccc(-c2nccs2)cc1
InChIInChI=1S/C9H8BNO3S/c12-10(13)14-8-3-1-7(2-4-8)9-11-5-6-15-9/h1-6,12-13H
InChIKeyJMOPKURBPSNBBZ-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.16
Rot. Bonds3

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

[4-(1,3-thiazol-2-yl)phenoxy]boronic acid (PubChem CID 142729083) has the molecular formula C9H8BNO3S and a molecular weight of 221.05 g/mol. Its IUPAC name is [4-(1,3-thiazol-2-yl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-(1,3-thiazol-2-yl)phenoxy]boronic acid
PubChem CID142729083
Molecular FormulaC9H8BNO3S
Molecular Weight221.05 g/mol
Exact Mass221.03
IUPAC Name[4-(1,3-thiazol-2-yl)phenoxy]boronic acid
SMILESOB(O)Oc1ccc(-c2nccs2)cc1
InChIInChI=1S/C9H8BNO3S/c12-10(13)14-8-3-1-7(2-4-8)9-11-5-6-15-9/h1-6,12-13H
InChIKeyJMOPKURBPSNBBZ-UHFFFAOYSA-N
XLogP1.16
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 [4-(1,3-thiazol-2-yl)phenoxy]boronic acid?
The IUPAC name of [4-(1,3-thiazol-2-yl)phenoxy]boronic acid (CID 142729083) is [4-(1,3-thiazol-2-yl)phenoxy]boronic acid.
What is the SMILES notation for [4-(1,3-thiazol-2-yl)phenoxy]boronic acid?
The canonical SMILES for [4-(1,3-thiazol-2-yl)phenoxy]boronic acid is OB(O)Oc1ccc(-c2nccs2)cc1.
What is the InChIKey of [4-(1,3-thiazol-2-yl)phenoxy]boronic acid?
The InChIKey is JMOPKURBPSNBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO3S/c12-10(13)14-8-3-1-7(2-4-8)9-11-5-6-15-9/h1-6,12-13H.
What are the key properties of [4-(1,3-thiazol-2-yl)phenoxy]boronic acid?
[4-(1,3-thiazol-2-yl)phenoxy]boronic acid has a molecular weight of 221.05 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-thiazol-2-yl)phenoxy]boronic acid is sourced from PubChem (CID 142729083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).