(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C13H15NO2S — CID 145180717

IUPAC(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(C)c1
InChIInChI=1S/C13H15NO2S/c1-8-4-5-10(9(2)6-8)11-14-13(3,7-17-11)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyHNNNJMULQXHCOC-CYBMUJFWSA-N
MW249.34 g/mol
LogP2.64
Rot. Bonds2

About (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 145180717) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID145180717
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(C)c1
InChIInChI=1S/C13H15NO2S/c1-8-4-5-10(9(2)6-8)11-14-13(3,7-17-11)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)/t13-/m1/s1
InChIKeyHNNNJMULQXHCOC-CYBMUJFWSA-N
XLogP2.64
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 145180717) is (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is Cc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(C)c1.
What is the InChIKey of (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is HNNNJMULQXHCOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8-4-5-10(9(2)6-8)11-14-13(3,7-17-11)12(15)16/h4-6H,7H2,1-3H3,(H,15,16)/t13-/m1/s1.
What are the key properties of (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 249.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145180717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).