5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid

C8H10BrNO2S — CID 83679234

IUPAC5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)sc1Br
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3)4-5(9)13-6(10-4)7(11)12/h1-3H3,(H,11,12)
InChIKeyHGMBKFVSNMIVOI-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.90
Rot. Bonds1

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

5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid (PubChem CID 83679234) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid
PubChem CID83679234
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Name5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)sc1Br
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3)4-5(9)13-6(10-4)7(11)12/h1-3H3,(H,11,12)
InChIKeyHGMBKFVSNMIVOI-UHFFFAOYSA-N
XLogP2.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid (CID 83679234) is 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid is CC(C)(C)c1nc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is HGMBKFVSNMIVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-8(2,3)4-5(9)13-6(10-4)7(11)12/h1-3H3,(H,11,12).
What are the key properties of 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid?
5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid has a molecular weight of 264.14 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 83679234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).