4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid

C13H13NO2S — CID 131867670

IUPAC4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2c(C)cccc2C)c(C(=O)O)s1
InChIInChI=1S/C13H13NO2S/c1-7-5-4-6-8(2)10(7)11-12(13(15)16)17-9(3)14-11/h4-6H,1-3H3,(H,15,16)
InChIKeyNPGUDIBWFNVDFE-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.43
Rot. Bonds2

About 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid

4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 131867670) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID131867670
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2c(C)cccc2C)c(C(=O)O)s1
InChIInChI=1S/C13H13NO2S/c1-7-5-4-6-8(2)10(7)11-12(13(15)16)17-9(3)14-11/h4-6H,1-3H3,(H,15,16)
InChIKeyNPGUDIBWFNVDFE-UHFFFAOYSA-N
XLogP3.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719
2-methyl-4-(4-phenylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95495373
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82135226
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 131867410
4-(3-amino-4-ethoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226714
6-(2,5-dimethyl-1,3-thiazol-4-yl)pyridine-2-carboxylic acid
CID 84736468
4-(4-chloro-3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 174768563
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid (CID 131867670) is 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2c(C)cccc2C)c(C(=O)O)s1.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NPGUDIBWFNVDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-7-5-4-6-8(2)10(7)11-12(13(15)16)17-9(3)14-11/h4-6H,1-3H3,(H,15,16).
What are the key properties of 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid?
4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 131867670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).