2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid

C13H13NO2S — CID 107515646

IUPAC2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1Cc1nccs1
InChIInChI=1S/C13H13NO2S/c1-8-5-9(2)11(13(15)16)6-10(8)7-12-14-3-4-17-12/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyJYJQVXHJDZLLDA-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.05
Rot. Bonds3

About 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid

2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid (PubChem CID 107515646) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid
PubChem CID107515646
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1Cc1nccs1
InChIInChI=1S/C13H13NO2S/c1-8-5-9(2)11(13(15)16)6-10(8)7-12-14-3-4-17-12/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyJYJQVXHJDZLLDA-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
N-(1,3-thiazol-2-ylmethyl)-1-(2,4,5-trimethylphenyl)methanamine
CID 60961813
CID 162313209
CID 162313209
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
CID 117379062
2-methyl-5-(1,3-thiazol-2-ylamino)benzoic acid
CID 63654743
1-(3,6-dimethylpyridazin-4-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 105118017
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
4-hydroxy-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 113341365
N-[[3-methyl-4-(1,3-thiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
CID 79825179
6-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81244022

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid?
The IUPAC name of 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid (CID 107515646) is 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid is Cc1cc(C)c(C(=O)O)cc1Cc1nccs1.
What is the InChIKey of 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid?
The InChIKey is JYJQVXHJDZLLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-5-9(2)11(13(15)16)6-10(8)7-12-14-3-4-17-12/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid?
2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(1,3-thiazol-2-ylmethyl)benzoic acid is sourced from PubChem (CID 107515646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).