3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid

C14H15NO2S — CID 122569718

IUPAC3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid
SMILESCc1nc(C)c(-c2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C14H15NO2S/c1-9-14(18-10(2)15-9)12-6-3-11(4-7-12)5-8-13(16)17/h3-4,6-7H,5,8H2,1-2H3,(H,16,17)
InChIKeyUQJXQHUPDVHDEZ-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.44
Rot. Bonds4

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

3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid (PubChem CID 122569718) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid
PubChem CID122569718
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid
SMILESCc1nc(C)c(-c2ccc(CCC(=O)O)cc2)s1
InChIInChI=1S/C14H15NO2S/c1-9-14(18-10(2)15-9)12-6-3-11(4-7-12)5-8-13(16)17/h3-4,6-7H,5,8H2,1-2H3,(H,16,17)
InChIKeyUQJXQHUPDVHDEZ-UHFFFAOYSA-N
XLogP3.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid (CID 122569718) is 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid is Cc1nc(C)c(-c2ccc(CCC(=O)O)cc2)s1.
What is the InChIKey of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
The InChIKey is UQJXQHUPDVHDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-14(18-10(2)15-9)12-6-3-11(4-7-12)5-8-13(16)17/h3-4,6-7H,5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid?
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.44, 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-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 122569718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).