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

C9H13NO2S — CID 63889997

IUPAC2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)4-7-10-5-6(13-7)8(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyFQLCTOUZKZFXHW-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.43
Rot. Bonds2

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

2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 63889997) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID63889997
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)Cc1ncc(C(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)4-7-10-5-6(13-7)8(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyFQLCTOUZKZFXHW-UHFFFAOYSA-N
XLogP2.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid (CID 63889997) is 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)Cc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FQLCTOUZKZFXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,3)4-7-10-5-6(13-7)8(11)12/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid?
2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 199.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63889997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).