4-(bromomethyl)-1,3-thiazole-5-carboxylic acid

C5H4BrNO2S — CID 19885539

IUPAC4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1CBr
InChIInChI=1S/C5H4BrNO2S/c6-1-3-4(5(8)9)10-2-7-3/h2H,1H2,(H,8,9)
InChIKeyLGPKUOAKEXUGTJ-UHFFFAOYSA-N
MW222.06 g/mol
LogP1.74
Rot. Bonds2

About 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid

4-(bromomethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 19885539) has the molecular formula C5H4BrNO2S and a molecular weight of 222.06 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID19885539
Molecular FormulaC5H4BrNO2S
Molecular Weight222.06 g/mol
Exact Mass220.91
IUPAC Name4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1CBr
InChIInChI=1S/C5H4BrNO2S/c6-1-3-4(5(8)9)10-2-7-3/h2H,1H2,(H,8,9)
InChIKeyLGPKUOAKEXUGTJ-UHFFFAOYSA-N
XLogP1.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid (CID 19885539) is 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1scnc1CBr.
What is the InChIKey of 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LGPKUOAKEXUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S/c6-1-3-4(5(8)9)10-2-7-3/h2H,1H2,(H,8,9).
What are the key properties of 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid?
4-(bromomethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 222.06 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).