2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid

C11H17NO2S — CID 59238394

IUPAC2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)CCc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)5-4-9-12-8(7-15-9)6-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyZOSNKDOZZQXKMQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.75
Rot. Bonds4

About 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 59238394) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID59238394
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)CCc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)5-4-9-12-8(7-15-9)6-10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyZOSNKDOZZQXKMQ-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
CID 66917505
2-[2-(2-anilinoethyl)-1,3-thiazol-4-yl]acetic acid
CID 94274570
2-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]acetic acid
CID 84779358
3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485574
2-[2-(2-thiophen-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82088222
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82131126
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid
CID 82123896

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid (CID 59238394) is 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid is CC(C)(C)CCc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZOSNKDOZZQXKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-11(2,3)5-4-9-12-8(7-15-9)6-10(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 227.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 59238394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).