2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid

C12H9NO3S — CID 149386105

IUPAC2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Cc1nccs1
InChIInChI=1S/C12H9NO3S/c14-10(7-11-13-5-6-17-11)8-3-1-2-4-9(8)12(15)16/h1-6H,7H2,(H,15,16)
InChIKeyYMPMVGQBBNIQET-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.27
Rot. Bonds4

About 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid

2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid (PubChem CID 149386105) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid
PubChem CID149386105
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Cc1nccs1
InChIInChI=1S/C12H9NO3S/c14-10(7-11-13-5-6-17-11)8-3-1-2-4-9(8)12(15)16/h1-6H,7H2,(H,15,16)
InChIKeyYMPMVGQBBNIQET-UHFFFAOYSA-N
XLogP2.27
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic 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-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid?
The IUPAC name of 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid (CID 149386105) is 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid.
What is the SMILES notation for 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid?
The canonical SMILES for 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid is O=C(O)c1ccccc1C(=O)Cc1nccs1.
What is the InChIKey of 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid?
The InChIKey is YMPMVGQBBNIQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-10(7-11-13-5-6-17-11)8-3-1-2-4-9(8)12(15)16/h1-6H,7H2,(H,15,16).
What are the key properties of 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid?
2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid has a molecular weight of 247.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-thiazol-2-yl)acetyl]benzoic acid is sourced from PubChem (CID 149386105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).