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

C5H7BN2O2S — CID 22081026

IUPACN-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid
SMILESCB(O)Nc1ncc(C=O)s1
InChIInChI=1S/C5H7BN2O2S/c1-6(10)8-5-7-2-4(3-9)11-5/h2-3,10H,1H3,(H,7,8)
InChIKeySNBODMLRPTZBQQ-UHFFFAOYSA-N
MW170.00 g/mol
LogP0.48
Rot. Bonds3

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

N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid (PubChem CID 22081026) has the molecular formula C5H7BN2O2S and a molecular weight of 170.00 g/mol. Its IUPAC name is N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid.

Molecular Properties

Compound NameN-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid
PubChem CID22081026
Molecular FormulaC5H7BN2O2S
Molecular Weight170.00 g/mol
Exact Mass170.03
IUPAC NameN-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid
SMILESCB(O)Nc1ncc(C=O)s1
InChIInChI=1S/C5H7BN2O2S/c1-6(10)8-5-7-2-4(3-9)11-5/h2-3,10H,1H3,(H,7,8)
InChIKeySNBODMLRPTZBQQ-UHFFFAOYSA-N
XLogP0.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.00
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid?
The IUPAC name of N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid (CID 22081026) is N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid.
What is the SMILES notation for N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid?
The canonical SMILES for N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid is CB(O)Nc1ncc(C=O)s1.
What is the InChIKey of N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid?
The InChIKey is SNBODMLRPTZBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN2O2S/c1-6(10)8-5-7-2-4(3-9)11-5/h2-3,10H,1H3,(H,7,8).
What are the key properties of N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid?
N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid has a molecular weight of 170.00 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-formyl-1,3-thiazol-2-yl)-methylboronamidic acid is sourced from PubChem (CID 22081026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).