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

C10H15NO2S — CID 59238443

IUPAC2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)CCc1ncc(C(=O)O)s1
InChIInChI=1S/C10H15NO2S/c1-10(2,3)5-4-8-11-6-7(14-8)9(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyIJUFCOOOUXUJRH-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.82
Rot. Bonds3

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

2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 59238443) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid
PubChem CID59238443
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)CCc1ncc(C(=O)O)s1
InChIInChI=1S/C10H15NO2S/c1-10(2,3)5-4-8-11-6-7(14-8)9(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyIJUFCOOOUXUJRH-UHFFFAOYSA-N
XLogP2.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid (CID 59238443) is 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)CCc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IJUFCOOOUXUJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-10(2,3)5-4-8-11-6-7(14-8)9(12)13/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid?
2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 213.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59238443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).