4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid

C11H17NO2S — CID 116968711

IUPAC4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCCc1csc(CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C11H17NO2S/c1-4-8-7-15-9(12-8)5-11(2,3)6-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyRECBMIAGXVKCHD-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.75
Rot. Bonds5

About 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid

4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 116968711) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
PubChem CID116968711
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCCc1csc(CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C11H17NO2S/c1-4-8-7-15-9(12-8)5-11(2,3)6-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyRECBMIAGXVKCHD-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
CID 116968718
3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485574
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
2-[(4-ethyl-1,3-thiazol-2-yl)amino]acetic acid
CID 62960794
2-(4-ethyl-1,3-thiazol-2-yl)acetamide
CID 116970126
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
1-(4-ethyl-1,3-thiazol-2-yl)-3-methylbutan-2-one
CID 63199048
(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
CID 78842414
2-(4-ethyl-1,3-thiazol-2-yl)-N-methylacetamide
CID 131039339
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-(4-ethyl-1,3-thiazol-2-yl)-1-phenylethanone
CID 63199105

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid (CID 116968711) is 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid is CCc1csc(CC(C)(C)CC(=O)O)n1.
What is the InChIKey of 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is RECBMIAGXVKCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-8-7-15-9(12-8)5-11(2,3)6-10(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid?
4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 227.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116968711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).