[2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid

C4H7BN2O2S — CID 45121647

IUPAC[2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid
SMILESNCc1ncc(B(O)O)s1
InChIInChI=1S/C4H7BN2O2S/c6-1-4-7-2-3(10-4)5(8)9/h2,8-9H,1,6H2
InChIKeyLVTNKOUOEFUCAD-UHFFFAOYSA-N
MW157.99 g/mol
LogP-1.72
Rot. Bonds2

About [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid

[2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid (PubChem CID 45121647) has the molecular formula C4H7BN2O2S and a molecular weight of 157.99 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid
PubChem CID45121647
Molecular FormulaC4H7BN2O2S
Molecular Weight157.99 g/mol
Exact Mass158.03
IUPAC Name[2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid
SMILESNCc1ncc(B(O)O)s1
InChIInChI=1S/C4H7BN2O2S/c6-1-4-7-2-3(10-4)5(8)9/h2,8-9H,1,6H2
InChIKeyLVTNKOUOEFUCAD-UHFFFAOYSA-N
XLogP-1.72
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.99
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(aminomethyl)-1,3-thiazol-5-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-(aminomethyl)-1,3-thiazol-5-yl]boronic acid?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid (CID 45121647) is [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid is NCc1ncc(B(O)O)s1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid?
The InChIKey is LVTNKOUOEFUCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN2O2S/c6-1-4-7-2-3(10-4)5(8)9/h2,8-9H,1,6H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid?
[2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid has a molecular weight of 157.99 g/mol, XLogP of -1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-5-yl]boronic acid is sourced from PubChem (CID 45121647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).