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

C13H13NO2S — CID 82479922

IUPAC3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)O)sn2)cc1
InChIInChI=1S/C13H13NO2S/c1-9-2-4-10(5-3-9)12-8-11(17-14-12)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyFLLVLDHUNNMULZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.14
Rot. Bonds4

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

3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid (PubChem CID 82479922) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
PubChem CID82479922
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)O)sn2)cc1
InChIInChI=1S/C13H13NO2S/c1-9-2-4-10(5-3-9)12-8-11(17-14-12)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyFLLVLDHUNNMULZ-UHFFFAOYSA-N
XLogP3.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-ethyl-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanoic acid
CID 82444762
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CID 170330558
5-chloro-3-(4-methylphenyl)-1,2-thiazole
CID 83909476
3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
CID 98020477
3-(4-methylphenyl)-5-phenyl-1,2-thiazole
CID 155774637
3-[3-methyl-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]propanoic acid
CID 118564200
dodecanedioic acid;1,4-xylene
CID 66586315
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304
3-(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)propanoic acid
CID 116894124
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
3-(2,4-dimethylphenyl)propanoic acid
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2-[3-(4-ethylphenyl)-1,2-thiazol-5-yl]ethanamine
CID 82475374

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid (CID 82479922) is 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid is Cc1ccc(-c2cc(CCC(=O)O)sn2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
The InChIKey is FLLVLDHUNNMULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-2-4-10(5-3-9)12-8-11(17-14-12)6-7-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid?
3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid has a molecular weight of 247.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82479922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).