5-bromo-2H-1,3-thiazole-3-carboxylic acid

C4H4BrNO2S — CID 141238500

IUPAC5-bromo-2H-1,3-thiazole-3-carboxylic acid
SMILESO=C(O)N1C=C(Br)SC1
InChIInChI=1S/C4H4BrNO2S/c5-3-1-6(2-9-3)4(7)8/h1H,2H2,(H,7,8)
InChIKeyXQOVSIQGGMRCQF-UHFFFAOYSA-N
MW210.05 g/mol
LogP1.86
Rot. Bonds

About 5-bromo-2H-1,3-thiazole-3-carboxylic acid

5-bromo-2H-1,3-thiazole-3-carboxylic acid (PubChem CID 141238500) has the molecular formula C4H4BrNO2S and a molecular weight of 210.05 g/mol. Its IUPAC name is 5-bromo-2H-1,3-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2H-1,3-thiazole-3-carboxylic acid
PubChem CID141238500
Molecular FormulaC4H4BrNO2S
Molecular Weight210.05 g/mol
Exact Mass208.91
IUPAC Name5-bromo-2H-1,3-thiazole-3-carboxylic acid
SMILESO=C(O)N1C=C(Br)SC1
InChIInChI=1S/C4H4BrNO2S/c5-3-1-6(2-9-3)4(7)8/h1H,2H2,(H,7,8)
InChIKeyXQOVSIQGGMRCQF-UHFFFAOYSA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.05
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2H-1,3-thiazole-3-carboxylic acid?
The IUPAC name of 5-bromo-2H-1,3-thiazole-3-carboxylic acid (CID 141238500) is 5-bromo-2H-1,3-thiazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2H-1,3-thiazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-2H-1,3-thiazole-3-carboxylic acid is O=C(O)N1C=C(Br)SC1.
What is the InChIKey of 5-bromo-2H-1,3-thiazole-3-carboxylic acid?
The InChIKey is XQOVSIQGGMRCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNO2S/c5-3-1-6(2-9-3)4(7)8/h1H,2H2,(H,7,8).
What are the key properties of 5-bromo-2H-1,3-thiazole-3-carboxylic acid?
5-bromo-2H-1,3-thiazole-3-carboxylic acid has a molecular weight of 210.05 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2H-1,3-thiazole-3-carboxylic acid is sourced from PubChem (CID 141238500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).