2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid

C13H13NO2S — CID 82295816

IUPAC2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1CCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13NO2S/c1-9-4-2-3-5-10(9)6-7-12-14-11(8-17-12)13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyXIQWAWXCMACDFE-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82295816) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82295816
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1CCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H13NO2S/c1-9-4-2-3-5-10(9)6-7-12-14-11(8-17-12)13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyXIQWAWXCMACDFE-UHFFFAOYSA-N
XLogP2.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,3-thiazole-4-carboxylic acid
CID 82154948
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121
2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
2-(aminomethyl)-N-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119681703
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 82135829
1-(2-methylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62797378
2-(2-aminoethyl)-N-[2-methyl-1-(2-methylphenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 120630938
2-[[(2,3-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380158
2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 82295816) is 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid is Cc1ccccc1CCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XIQWAWXCMACDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-4-2-3-5-10(9)6-7-12-14-11(8-17-12)13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82295816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).