3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid

C13H14N2O2S — CID 82133268

IUPAC3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESCCc1ccc(-c2nnc(CCC(=O)O)s2)cc1
InChIInChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)13-15-14-11(18-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyPMSPXMRCLSIQIH-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.78
Rot. Bonds5

About 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid

3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid (PubChem CID 82133268) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
PubChem CID82133268
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESCCc1ccc(-c2nnc(CCC(=O)O)s2)cc1
InChIInChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)13-15-14-11(18-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyPMSPXMRCLSIQIH-UHFFFAOYSA-N
XLogP2.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
3-[4-cyclopropyl-2-(4-ethylphenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82437399
4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 145363135
2-(4-ethylphenyl)-5-propyl-1,3,4-thiadiazole;2-propylbicyclo[2.2.0]hexa-1(4),2,5-triene
CID 19879977
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 100502315
[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 82360100
4-(5-propyl-1,3,4-thiadiazol-2-yl)benzaldehyde
CID 58390902
5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride
CID 22077385
3-(5-chloro-1,3,4-thiadiazol-2-yl)propanoic acid
CID 83878243
3-[2-(4-ethylphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82300460
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-5-ethyl-1,3,4-thiadiazole
CID 54183206

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid (CID 82133268) is 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid is CCc1ccc(-c2nnc(CCC(=O)O)s2)cc1.
What is the InChIKey of 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
The InChIKey is PMSPXMRCLSIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)13-15-14-11(18-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid?
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid is sourced from PubChem (CID 82133268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).