2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H13NO2S — CID 4962604

IUPAC2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H13NO2S/c1-3-9-4-6-10(7-5-9)12-14-8(2)11(17-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyPJCLTRLEYYGFNR-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.38
Rot. Bonds3

About 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 4962604) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID4962604
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H13NO2S/c1-3-9-4-6-10(7-5-9)12-14-8(2)11(17-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyPJCLTRLEYYGFNR-UHFFFAOYSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 4962604) is 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1ccc(-c2nc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PJCLTRLEYYGFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-3-9-4-6-10(7-5-9)12-14-8(2)11(17-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 4962604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).