4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid

C15H17NO3S — CID 82226881

IUPAC4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(COc2cccc(C)c2C)c(C(=O)O)s1
InChIInChI=1S/C15H17NO3S/c1-4-13-16-11(14(20-13)15(17)18)8-19-12-7-5-6-9(2)10(12)3/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyWYNNRMOWRSDVOB-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.60
Rot. Bonds5

About 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid

4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226881) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID82226881
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(COc2cccc(C)c2C)c(C(=O)O)s1
InChIInChI=1S/C15H17NO3S/c1-4-13-16-11(14(20-13)15(17)18)8-19-12-7-5-6-9(2)10(12)3/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyWYNNRMOWRSDVOB-UHFFFAOYSA-N
XLogP3.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dimethylphenoxy)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226948
1-[4-ethyl-2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428810
2-[(2,3-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 82168712
2-[(2-ethoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980798
2-[2-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685107
1-[4-ethyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429727
4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
CID 94760604
2-[(2-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53263581
5-[(2,3-dimethylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39350630
[2-[(2,3-dimethylphenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440480
2-[2-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,3-oxazol-4-yl]acetic acid
CID 82219984
2-[3-(2,5-dimethylphenoxy)propyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 94760607

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid (CID 82226881) is 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(COc2cccc(C)c2C)c(C(=O)O)s1.
What is the InChIKey of 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WYNNRMOWRSDVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-4-13-16-11(14(20-13)15(17)18)8-19-12-7-5-6-9(2)10(12)3/h5-7H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenoxy)methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).