3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid

C8H11NO2S — CID 82372955

IUPAC3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)sn1
InChIInChI=1S/C8H11NO2S/c1-5(2)3-6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyBOEZLTFAGALTEC-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.04
Rot. Bonds3

About 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid

3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 82372955) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid
PubChem CID82372955
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)sn1
InChIInChI=1S/C8H11NO2S/c1-5(2)3-6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyBOEZLTFAGALTEC-UHFFFAOYSA-N
XLogP2.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1,2-thiazole-5-carboxylic acid
CID 274092
5-(Propan-2-yl)-1,2-thiazole-3-carboxylic acid
CID 68976290
5-Cyclopropyl-1,2-thiazole-3-carboxylic acid
CID 84108615
3-Acetyl-1,2-thiazole-5-carboxylic acid
CID 54240131
Ethyl 3-propan-2-yl-1,2-thiazole-5-carboxylate
CID 58182537
3-(Propan-2-yl)-1,2-thiazole-5-carboxylic acid
CID 58182592
3-Methyl-1,2-thiazole-5-carboxylic acid;hydrochloride
CID 67869524
3-Pentyl-1,2-thiazole-5-carboxylic acid
CID 69914274
3-Ethyl-1,2-thiazole-5-carboxylic acid
CID 75465031
5-Ethyl-1,2-thiazole-3-carboxylicacid
CID 84107602
5-Butylisothiazole-3-carboxylic acid
CID 90326029
Ethyl 3-(4-methylcyclohexyl)-1,2-thiazole-5-carboxylate
CID 132129487

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid (CID 82372955) is 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid is CC(C)Cc1cc(C(=O)O)sn1.
What is the InChIKey of 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is BOEZLTFAGALTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5(2)3-6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid?
3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 185.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 82372955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).