3-(2-methyl-1,3-thiazol-5-yl)benzoic acid

C11H9NO2S — CID 68846285

IUPAC3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
SMILESCc1ncc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C11H9NO2S/c1-7-12-6-10(15-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeySRKUSSUVBPCCGT-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.82
Rot. Bonds2

About 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid

3-(2-methyl-1,3-thiazol-5-yl)benzoic acid (PubChem CID 68846285) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
PubChem CID68846285
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
SMILESCc1ncc(-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C11H9NO2S/c1-7-12-6-10(15-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeySRKUSSUVBPCCGT-UHFFFAOYSA-N
XLogP2.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 54594926
3-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 63019403
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
ethane;2-methyl-5-(4-methylphenyl)-1,3-thiazole
CID 143737006
3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid
CID 138045603
3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 103798260
3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
CID 116885597
3-(3,6-dimethylpyrazin-2-yl)benzoic acid
CID 118227401
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 18613137
5-(3-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 46785031

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid?
The IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid (CID 68846285) is 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid is Cc1ncc(-c2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid?
The InChIKey is SRKUSSUVBPCCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-7-12-6-10(15-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid?
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid has a molecular weight of 219.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 68846285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).