2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

C10H14N2O2S — CID 79688026

IUPAC2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CN(C(C)c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C10H14N2O2S/c1-6-3-12(4-6)7(2)9-11-8(5-15-9)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyKNDMRMGUPIQUIC-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.85
Rot. Bonds3

About 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 79688026) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID79688026
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CN(C(C)c2nc(C(=O)O)cs2)C1
InChIInChI=1S/C10H14N2O2S/c1-6-3-12(4-6)7(2)9-11-8(5-15-9)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyKNDMRMGUPIQUIC-UHFFFAOYSA-N
XLogP1.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic 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-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 79688026) is 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is CC1CN(C(C)c2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KNDMRMGUPIQUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6-3-12(4-6)7(2)9-11-8(5-15-9)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79688026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).