N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid

C6H9BN2O2S — CID 58334936

IUPACN-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid
SMILESCB(O)Nc1ncc(C(C)=O)s1
InChIInChI=1S/C6H9BN2O2S/c1-4(10)5-3-8-6(12-5)9-7(2)11/h3,11H,1-2H3,(H,8,9)
InChIKeyBWWWKSQSJZFKQP-UHFFFAOYSA-N
MW184.03 g/mol
LogP0.87
Rot. Bonds3

About N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid

N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid (PubChem CID 58334936) has the molecular formula C6H9BN2O2S and a molecular weight of 184.03 g/mol. Its IUPAC name is N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid.

Molecular Properties

Compound NameN-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid
PubChem CID58334936
Molecular FormulaC6H9BN2O2S
Molecular Weight184.03 g/mol
Exact Mass184.05
IUPAC NameN-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid
SMILESCB(O)Nc1ncc(C(C)=O)s1
InChIInChI=1S/C6H9BN2O2S/c1-4(10)5-3-8-6(12-5)9-7(2)11/h3,11H,1-2H3,(H,8,9)
InChIKeyBWWWKSQSJZFKQP-UHFFFAOYSA-N
XLogP0.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.03
LogP ≤ 50.87
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 N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid?
The IUPAC name of N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid (CID 58334936) is N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid.
What is the SMILES notation for N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid?
The canonical SMILES for N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid is CB(O)Nc1ncc(C(C)=O)s1.
What is the InChIKey of N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid?
The InChIKey is BWWWKSQSJZFKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O2S/c1-4(10)5-3-8-6(12-5)9-7(2)11/h3,11H,1-2H3,(H,8,9).
What are the key properties of N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid?
N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid has a molecular weight of 184.03 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid is sourced from PubChem (CID 58334936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).