2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid

C15H17NO3S — CID 82424135

IUPAC2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(C)c(C)c(OCc2ncc(CC(=O)O)s2)c1
InChIInChI=1S/C15H17NO3S/c1-9-4-10(2)11(3)13(5-9)19-8-14-16-7-12(20-14)6-15(17)18/h4-5,7H,6,8H2,1-3H3,(H,17,18)
InChIKeyXZLYLEIVQSZEMN-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.27
Rot. Bonds5

About 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid

2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 82424135) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID82424135
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(C)c(C)c(OCc2ncc(CC(=O)O)s2)c1
InChIInChI=1S/C15H17NO3S/c1-9-4-10(2)11(3)13(5-9)19-8-14-16-7-12(20-14)6-15(17)18/h4-5,7H,6,8H2,1-3H3,(H,17,18)
InChIKeyXZLYLEIVQSZEMN-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82422966
3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82422936
1-[4-methyl-2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82426991
2-chloro-5-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazole
CID 79764739
3-methyl-5-[(2,3,5-trimethylphenoxy)methyl]furan-2-carboxylic acid
CID 43620802
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
4-methyl-2-[4-[(2,3,5-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980614
4-methyl-2-[2-(2,3,5-trimethylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4980903
2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82369380
N-propyl-5-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79775251
[4-(methoxymethyl)-2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82441109
N-[[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82422922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid (CID 82424135) is 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid is Cc1cc(C)c(C)c(OCc2ncc(CC(=O)O)s2)c1.
What is the InChIKey of 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XZLYLEIVQSZEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-4-10(2)11(3)13(5-9)19-8-14-16-7-12(20-14)6-15(17)18/h4-5,7H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid?
2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82424135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).