3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid

C10H15NO2S — CID 59459452

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid
SMILESCC(C)(C)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C10H15NO2S/c1-10(2,3)9-11-6-7(14-9)4-5-8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyPIGJGXZHYJLUPA-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.46
Rot. Bonds3

About 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid

3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 59459452) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid
PubChem CID59459452
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid
SMILESCC(C)(C)c1ncc(CCC(=O)O)s1
InChIInChI=1S/C10H15NO2S/c1-10(2,3)9-11-6-7(14-9)4-5-8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyPIGJGXZHYJLUPA-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid (CID 59459452) is 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid is CC(C)(C)c1ncc(CCC(=O)O)s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is PIGJGXZHYJLUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-10(2,3)9-11-6-7(14-9)4-5-8(12)13/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid?
3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 213.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 59459452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).