3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid

C8H10BrNO2S — CID 83693704

IUPAC3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ncc(Br)s1
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3-6(11)12)7-10-4-5(9)13-7/h4H,3H2,1-2H3,(H,11,12)
InChIKeyAHVBJRLADKSJQG-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.66
Rot. Bonds3

About 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid

3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid (PubChem CID 83693704) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid
PubChem CID83693704
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Name3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ncc(Br)s1
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3-6(11)12)7-10-4-5(9)13-7/h4H,3H2,1-2H3,(H,11,12)
InChIKeyAHVBJRLADKSJQG-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid (CID 83693704) is 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ncc(Br)s1.
What is the InChIKey of 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid?
The InChIKey is AHVBJRLADKSJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-8(2,3-6(11)12)7-10-4-5(9)13-7/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid?
3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid has a molecular weight of 264.14 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-thiazol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 83693704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).