2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid

C13H14N2O2S — CID 116965801

IUPAC2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(Cc1nc(-c2ccccn2)cs1)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-13(2,12(16)17)7-11-15-10(8-18-11)9-5-3-4-6-14-9/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyAQSDNLFHJYQETA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.86
Rot. Bonds4

About 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid

2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 116965801) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid
PubChem CID116965801
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid
SMILESCC(C)(Cc1nc(-c2ccccn2)cs1)C(=O)O
InChIInChI=1S/C13H14N2O2S/c1-13(2,12(16)17)7-11-15-10(8-18-11)9-5-3-4-6-14-9/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyAQSDNLFHJYQETA-UHFFFAOYSA-N
XLogP2.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid (CID 116965801) is 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid is CC(C)(Cc1nc(-c2ccccn2)cs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is AQSDNLFHJYQETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-13(2,12(16)17)7-11-15-10(8-18-11)9-5-3-4-6-14-9/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid?
2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 116965801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).