2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid

C14H15NO2S — CID 116967198

IUPAC2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc(-c2ccccc2C)cs1
InChIInChI=1S/C14H15NO2S/c1-3-10(14(16)17)13-15-12(8-18-13)11-7-5-4-6-9(11)2/h4-8,10H,3H2,1-2H3,(H,16,17)
InChIKeyVWQUCMJLUYMHGB-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.70
Rot. Bonds4

About 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid

2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 116967198) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID116967198
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nc(-c2ccccc2C)cs1
InChIInChI=1S/C14H15NO2S/c1-3-10(14(16)17)13-15-12(8-18-13)11-7-5-4-6-9(11)2/h4-8,10H,3H2,1-2H3,(H,16,17)
InChIKeyVWQUCMJLUYMHGB-UHFFFAOYSA-N
XLogP3.70
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic 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-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid (CID 116967198) is 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid is CCC(C(=O)O)c1nc(-c2ccccc2C)cs1.
What is the InChIKey of 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is VWQUCMJLUYMHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-10(14(16)17)13-15-12(8-18-13)11-7-5-4-6-9(11)2/h4-8,10H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid?
2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 116967198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).