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

C12H12N2O2S — CID 82118920

IUPAC2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid
SMILESCC(Cc1nc(-c2ccncc2)cs1)C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8(12(15)16)6-11-14-10(7-17-11)9-2-4-13-5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyQUAHTSDKGOVLEM-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.47
Rot. Bonds4

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

2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 82118920) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid
PubChem CID82118920
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid
SMILESCC(Cc1nc(-c2ccncc2)cs1)C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8(12(15)16)6-11-14-10(7-17-11)9-2-4-13-5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16)
InChIKeyQUAHTSDKGOVLEM-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid (CID 82118920) is 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid is CC(Cc1nc(-c2ccncc2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is QUAHTSDKGOVLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(12(15)16)6-11-14-10(7-17-11)9-2-4-13-5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid?
2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 82118920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).