4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid

C14H15NO3S — CID 43664330

IUPAC4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccc(C)c(OCc2csc(C(=O)O)n2)c1C
InChIInChI=1S/C14H15NO3S/c1-8-4-5-9(2)12(10(8)3)18-6-11-7-19-13(15-11)14(16)17/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyIPWZRTXEZLQIQM-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.35
Rot. Bonds4

About 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid

4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664330) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664330
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccc(C)c(OCc2csc(C(=O)O)n2)c1C
InChIInChI=1S/C14H15NO3S/c1-8-4-5-9(2)12(10(8)3)18-6-11-7-19-13(15-11)14(16)17/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyIPWZRTXEZLQIQM-UHFFFAOYSA-N
XLogP3.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102980015
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazol-2-amine
CID 28913056
4-[(2,6-dimethylphenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213006
O-[[2-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]hydroxylamine
CID 39377445
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43806800
4-[(3,5-difluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 62785193
2-[(2-tert-butyl-1,3-thiazol-4-yl)methoxy]-3-methylbenzoic acid
CID 60911184
4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664197
4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664317
4-[(4-chloro-2-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 114267798
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664330) is 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid is Cc1ccc(C)c(OCc2csc(C(=O)O)n2)c1C.
What is the InChIKey of 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is IPWZRTXEZLQIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8-4-5-9(2)12(10(8)3)18-6-11-7-19-13(15-11)14(16)17/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).