2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid

C8H10BrNO2S — CID 106510241

IUPAC2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)c1sc(Br)nc1C(=O)O
InChIInChI=1S/C8H10BrNO2S/c1-3-4(2)6-5(7(11)12)10-8(9)13-6/h4H,3H2,1-2H3,(H,11,12)
InChIKeyPJHYOBXLIFBEHO-UHFFFAOYSA-N
MW264.14 g/mol
LogP3.12
Rot. Bonds3

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

2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 106510241) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID106510241
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Name2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)c1sc(Br)nc1C(=O)O
InChIInChI=1S/C8H10BrNO2S/c1-3-4(2)6-5(7(11)12)10-8(9)13-6/h4H,3H2,1-2H3,(H,11,12)
InChIKeyPJHYOBXLIFBEHO-UHFFFAOYSA-N
XLogP3.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid (CID 106510241) is 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid is CCC(C)c1sc(Br)nc1C(=O)O.
What is the InChIKey of 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is PJHYOBXLIFBEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-3-4(2)6-5(7(11)12)10-8(9)13-6/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid?
2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 264.14 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-butan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).