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

C12H9F3N2O2S — CID 107306329

IUPAC3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)11-16-9(20-17-11)8(10(18)19)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,18,19)
InChIKeyYQSKPSZZUTYELG-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.97
Rot. Bonds4

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

3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (PubChem CID 107306329) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
PubChem CID107306329
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)11-16-9(20-17-11)8(10(18)19)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,18,19)
InChIKeyYQSKPSZZUTYELG-UHFFFAOYSA-N
XLogP2.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The IUPAC name of 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (CID 107306329) is 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is O=C(O)C(Cc1ccccc1)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The InChIKey is YQSKPSZZUTYELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)11-16-9(20-17-11)8(10(18)19)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,18,19).
What are the key properties of 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid has a molecular weight of 302.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is sourced from PubChem (CID 107306329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).