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

C5H6BrNO2S — CID 66725178

IUPAC2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid
SMILESCC1=CSC(Br)(C(=O)O)N1
InChIInChI=1S/C5H6BrNO2S/c1-3-2-10-5(6,7-3)4(8)9/h2,7H,1H3,(H,8,9)
InChIKeyJKHHIEFDVCYVEA-UHFFFAOYSA-N
MW224.08 g/mol
LogP1.32
Rot. Bonds1

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

2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid (PubChem CID 66725178) has the molecular formula C5H6BrNO2S and a molecular weight of 224.08 g/mol. Its IUPAC name is 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid
PubChem CID66725178
Molecular FormulaC5H6BrNO2S
Molecular Weight224.08 g/mol
Exact Mass222.93
IUPAC Name2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid
SMILESCC1=CSC(Br)(C(=O)O)N1
InChIInChI=1S/C5H6BrNO2S/c1-3-2-10-5(6,7-3)4(8)9/h2,7H,1H3,(H,8,9)
InChIKeyJKHHIEFDVCYVEA-UHFFFAOYSA-N
XLogP1.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid (CID 66725178) is 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid is CC1=CSC(Br)(C(=O)O)N1.
What is the InChIKey of 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid?
The InChIKey is JKHHIEFDVCYVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNO2S/c1-3-2-10-5(6,7-3)4(8)9/h2,7H,1H3,(H,8,9).
What are the key properties of 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid?
2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid has a molecular weight of 224.08 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-3H-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 66725178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).