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

C16H19NO2S — CID 82431158

IUPAC3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCCc1nc(CCc2ccccc2)sc1CCC(=O)O
InChIInChI=1S/C16H19NO2S/c1-2-13-14(9-11-16(18)19)20-15(17-13)10-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,18,19)
InChIKeyWZJKXCDODXUZES-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.51
Rot. Bonds7

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

3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82431158) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID82431158
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCCc1nc(CCc2ccccc2)sc1CCC(=O)O
InChIInChI=1S/C16H19NO2S/c1-2-13-14(9-11-16(18)19)20-15(17-13)10-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,18,19)
InChIKeyWZJKXCDODXUZES-UHFFFAOYSA-N
XLogP3.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82431139
3-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82428468
3-(4-ethyl-2-pyridin-2-yl-1,3-thiazol-5-yl)propanoic acid
CID 82428678
3-(4-ethyl-2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82428151
N-[[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 82431144
3-(2-phenyl-4-propyl-1,3-thiazol-5-yl)propanoic acid
CID 82431422
[2-(2-phenylethyl)-4-propyl-1,3-thiazol-5-yl]methanethiol
CID 82433468
4-ethyl-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 83971326
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
lanthanum;3-phenylpropanoic acid
CID 174887955
ethyl 3-[4,5-bis(phenylmethoxymethyl)-1,3-thiazol-2-yl]propanoate
CID 175398784
3-[2-(propan-2-ylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]propanoic acid
CID 82432135

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid (CID 82431158) is 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid is CCc1nc(CCc2ccccc2)sc1CCC(=O)O.
What is the InChIKey of 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is WZJKXCDODXUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-2-13-14(9-11-16(18)19)20-15(17-13)10-8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,18,19).
What are the key properties of 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid?
3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-(2-phenylethyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82431158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).