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

C14H15NO3S — CID 82226748

IUPAC4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(COc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C14H15NO3S/c1-9(2)13-15-11(12(19-13)14(16)17)8-18-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyASJALIYSUYMNJF-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.54
Rot. Bonds5

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

4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226748) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82226748
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(COc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C14H15NO3S/c1-9(2)13-15-11(12(19-13)14(16)17)8-18-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyASJALIYSUYMNJF-UHFFFAOYSA-N
XLogP3.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226758
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360098
4-(methoxymethyl)-2-(1-methoxypropan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360811
2-[2-(phenoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82434092
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980780
2-(1-anilino-1-oxopropan-2-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82154772
2-[2-chloro-4-(phenoxymethyl)-1,3-thiazol-5-yl]-3-hydroxyprop-2-enoic acid
CID 67907067
2-(phenoxymethyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62716397
4-[(4-methoxyphenoxy)methyl]thiadiazole-5-carboxylic acid
CID 117214385

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 82226748) is 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(COc2ccccc2)c(C(=O)O)s1.
What is the InChIKey of 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ASJALIYSUYMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(2)13-15-11(12(19-13)14(16)17)8-18-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).