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

C14H11BN2O2S — CID 99738175

IUPAC[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2csc(-c3ccccn3)n2)cc1
InChIInChI=1S/C14H11BN2O2S/c18-15(19)11-6-4-10(5-7-11)13-9-20-14(17-13)12-3-1-2-8-16-12/h1-9,18-19H
InChIKeyNATNASKGEVWEHX-UHFFFAOYSA-N
MW282.13 g/mol
LogP1.55
Rot. Bonds3

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

[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid (PubChem CID 99738175) has the molecular formula C14H11BN2O2S and a molecular weight of 282.13 g/mol. Its IUPAC name is [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid
PubChem CID99738175
Molecular FormulaC14H11BN2O2S
Molecular Weight282.13 g/mol
Exact Mass282.06
IUPAC Name[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2csc(-c3ccccn3)n2)cc1
InChIInChI=1S/C14H11BN2O2S/c18-15(19)11-6-4-10(5-7-11)13-9-20-14(17-13)12-3-1-2-8-16-12/h1-9,18-19H
InChIKeyNATNASKGEVWEHX-UHFFFAOYSA-N
XLogP1.55
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 51.55
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-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid?
The IUPAC name of [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid (CID 99738175) is [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid?
The canonical SMILES for [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid is OB(O)c1ccc(-c2csc(-c3ccccn3)n2)cc1.
What is the InChIKey of [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid?
The InChIKey is NATNASKGEVWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2O2S/c18-15(19)11-6-4-10(5-7-11)13-9-20-14(17-13)12-3-1-2-8-16-12/h1-9,18-19H.
What are the key properties of [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid?
[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid has a molecular weight of 282.13 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid is sourced from PubChem (CID 99738175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).