5-bromo-1,3-thiazole-4-carboxylic acid

C4H2BrNO2S — CID 21297375

IUPAC5-bromo-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1Br
InChIInChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
InChIKeyAZYQIQWMHMYDPO-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.60
Rot. Bonds1

About 5-bromo-1,3-thiazole-4-carboxylic acid

5-bromo-1,3-thiazole-4-carboxylic acid (PubChem CID 21297375) has the molecular formula C4H2BrNO2S and a molecular weight of 208.04 g/mol. Its IUPAC name is 5-bromo-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1,3-thiazole-4-carboxylic acid
PubChem CID21297375
Molecular FormulaC4H2BrNO2S
Molecular Weight208.04 g/mol
Exact Mass206.90
IUPAC Name5-bromo-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1Br
InChIInChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
InChIKeyAZYQIQWMHMYDPO-UHFFFAOYSA-N
XLogP1.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-bromo-1,3-thiazole-4-carboxylic acid (CID 21297375) is 5-bromo-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-bromo-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-bromo-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1Br.
What is the InChIKey of 5-bromo-1,3-thiazole-4-carboxylic acid?
The InChIKey is AZYQIQWMHMYDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8).
What are the key properties of 5-bromo-1,3-thiazole-4-carboxylic acid?
5-bromo-1,3-thiazole-4-carboxylic acid has a molecular weight of 208.04 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 21297375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).