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

C9H8BNO2S — CID 67212303

IUPAC[3-(1,3-thiazol-4-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cscn2)c1
InChIInChI=1S/C9H8BNO2S/c12-10(13)8-3-1-2-7(4-8)9-5-14-6-11-9/h1-6,12-13H
InChIKeyRIRFRXOYCRHCSZ-UHFFFAOYSA-N
MW205.05 g/mol
LogP0.49
Rot. Bonds2

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

[3-(1,3-thiazol-4-yl)phenyl]boronic acid (PubChem CID 67212303) has the molecular formula C9H8BNO2S and a molecular weight of 205.05 g/mol. Its IUPAC name is [3-(1,3-thiazol-4-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1,3-thiazol-4-yl)phenyl]boronic acid
PubChem CID67212303
Molecular FormulaC9H8BNO2S
Molecular Weight205.05 g/mol
Exact Mass205.04
IUPAC Name[3-(1,3-thiazol-4-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cscn2)c1
InChIInChI=1S/C9H8BNO2S/c12-10(13)8-3-1-2-7(4-8)9-5-14-6-11-9/h1-6,12-13H
InChIKeyRIRFRXOYCRHCSZ-UHFFFAOYSA-N
XLogP0.49
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-(1,3-thiazol-4-yl)phenyl]boronic acid?
The IUPAC name of [3-(1,3-thiazol-4-yl)phenyl]boronic acid (CID 67212303) is [3-(1,3-thiazol-4-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(1,3-thiazol-4-yl)phenyl]boronic acid?
The canonical SMILES for [3-(1,3-thiazol-4-yl)phenyl]boronic acid is OB(O)c1cccc(-c2cscn2)c1.
What is the InChIKey of [3-(1,3-thiazol-4-yl)phenyl]boronic acid?
The InChIKey is RIRFRXOYCRHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO2S/c12-10(13)8-3-1-2-7(4-8)9-5-14-6-11-9/h1-6,12-13H.
What are the key properties of [3-(1,3-thiazol-4-yl)phenyl]boronic acid?
[3-(1,3-thiazol-4-yl)phenyl]boronic acid has a molecular weight of 205.05 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-thiazol-4-yl)phenyl]boronic acid is sourced from PubChem (CID 67212303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).