3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid

C15H17NO2S — CID 94284207

IUPAC3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid
SMILESCc1cc(C)c(-c2csc(CCC(=O)O)n2)c(C)c1
InChIInChI=1S/C15H17NO2S/c1-9-6-10(2)15(11(3)7-9)12-8-19-13(16-12)4-5-14(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyATXNAOLBJJYKGM-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.75
Rot. Bonds4

About 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid

3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 94284207) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID94284207
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid
SMILESCc1cc(C)c(-c2csc(CCC(=O)O)n2)c(C)c1
InChIInChI=1S/C15H17NO2S/c1-9-6-10(2)15(11(3)7-9)12-8-19-13(16-12)4-5-14(17)18/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyATXNAOLBJJYKGM-UHFFFAOYSA-N
XLogP3.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4316740
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
CID 83692808
3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid
CID 82102974
3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanoic acid
CID 82116416
3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid
CID 116965664
2-amino-2-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]ethanol
CID 116966767
2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethylamino]acetic acid
CID 82103135
4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butan-2-one
CID 116966479
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
2-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 43951110
3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 84611260

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid (CID 94284207) is 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid is Cc1cc(C)c(-c2csc(CCC(=O)O)n2)c(C)c1.
What is the InChIKey of 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is ATXNAOLBJJYKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-9-6-10(2)15(11(3)7-9)12-8-19-13(16-12)4-5-14(17)18/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid?
3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 94284207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).