2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid

C15H17NO3S — CID 79622789

IUPAC2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
SMILESCc1csc(-c2ccc(OCC(C)(C)C(=O)O)cc2)n1
InChIInChI=1S/C15H17NO3S/c1-10-8-20-13(16-10)11-4-6-12(7-5-11)19-9-15(2,3)14(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyGGDDBBXRXGBPRP-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.61
Rot. Bonds5

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

2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid (PubChem CID 79622789) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
PubChem CID79622789
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
SMILESCc1csc(-c2ccc(OCC(C)(C)C(=O)O)cc2)n1
InChIInChI=1S/C15H17NO3S/c1-10-8-20-13(16-10)11-4-6-12(7-5-11)19-9-15(2,3)14(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyGGDDBBXRXGBPRP-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62040002
N-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123257
1-methoxy-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propan-2-one
CID 107508099
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623
2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77101797
3-fluoro-2-[[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 175346300
4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butanehydrazide
CID 63570309
2-fluoro-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetic acid
CID 79357223
N-[(2S)-butan-2-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123252
3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62034527
N-(4-bromophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123007
1-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]imidazolidin-2-one
CID 9123447

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid (CID 79622789) is 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid is Cc1csc(-c2ccc(OCC(C)(C)C(=O)O)cc2)n1.
What is the InChIKey of 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid?
The InChIKey is GGDDBBXRXGBPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-8-20-13(16-10)11-4-6-12(7-5-11)19-9-15(2,3)14(17)18/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid?
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 79622789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).