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

C12H11NO3S — CID 80503554

IUPAC5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(COc2ccccc2)nc1C(=O)O
InChIInChI=1S/C12H11NO3S/c1-8-11(12(14)15)13-10(17-8)7-16-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYLUFHYJOJRMYHV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.73
Rot. Bonds4

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

5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 80503554) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID80503554
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(COc2ccccc2)nc1C(=O)O
InChIInChI=1S/C12H11NO3S/c1-8-11(12(14)15)13-10(17-8)7-16-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeyYLUFHYJOJRMYHV-UHFFFAOYSA-N
XLogP2.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
N-[4-[5-methyl-2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9174136
4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980797
2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422776
5-ethyl-2-[(3-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117098878
5-ethyl-2-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid
CID 117098876
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092
5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 117214552
2-(4-ethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 80503622
N-(4-methoxyphenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935560
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid (CID 80503554) is 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid is Cc1sc(COc2ccccc2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YLUFHYJOJRMYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8-11(12(14)15)13-10(17-8)7-16-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80503554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).