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

C5H4BrNO2S — CID 2824058

IUPAC2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Br)sc1C(=O)O
InChIInChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
InChIKeyHMSQZHBSTZZNGI-UHFFFAOYSA-N
MW222.06 g/mol
LogP1.91
Rot. Bonds1

About 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid

2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 2824058) has the molecular formula C5H4BrNO2S and a molecular weight of 222.06 g/mol. Its IUPAC name is 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID2824058
Molecular FormulaC5H4BrNO2S
Molecular Weight222.06 g/mol
Exact Mass220.91
IUPAC Name2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Br)sc1C(=O)O
InChIInChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
InChIKeyHMSQZHBSTZZNGI-UHFFFAOYSA-N
XLogP1.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid (CID 2824058) is 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Br)sc1C(=O)O.
What is the InChIKey of 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HMSQZHBSTZZNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9).
What are the key properties of 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid?
2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 222.06 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 2824058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).