3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid

C15H17NO3S — CID 82422936

IUPAC3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(OCc2ncc(CCC(=O)O)s2)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-10-3-5-13(11(2)7-10)19-9-14-16-8-12(20-14)4-6-15(17)18/h3,5,7-8H,4,6,9H2,1-2H3,(H,17,18)
InChIKeyQYKAVXMTWYWMSP-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.36
Rot. Bonds6

About 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82422936) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID82422936
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCc1ccc(OCc2ncc(CCC(=O)O)s2)c(C)c1
InChIInChI=1S/C15H17NO3S/c1-10-3-5-13(11(2)7-10)19-9-14-16-8-12(20-14)4-6-15(17)18/h3,5,7-8H,4,6,9H2,1-2H3,(H,17,18)
InChIKeyQYKAVXMTWYWMSP-UHFFFAOYSA-N
XLogP3.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazole-5-carbohydrazide
CID 82422937
N-[[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82422922
2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82424135
2-[2-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,3-thiazol-5-yl]acetic acid
CID 82428952
[2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82423099
[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82190879
5-[2-[2-(2,4-dimethylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949715
[4-tert-butyl-2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82438725
(2,4-dimethylphenyl) 2-ethyl-1,3-thiazole-5-carboxylate
CID 174954354
[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 42835488
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid (CID 82422936) is 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid is Cc1ccc(OCc2ncc(CCC(=O)O)s2)c(C)c1.
What is the InChIKey of 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is QYKAVXMTWYWMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-3-5-13(11(2)7-10)19-9-14-16-8-12(20-14)4-6-15(17)18/h3,5,7-8H,4,6,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82422936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).