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

C13H11F3N2O2S — CID 107306339

IUPAC3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C13H11F3N2O2S/c1-7-4-2-3-5-8(7)6-9(11(19)20)10-17-12(18-21-10)13(14,15)16/h2-5,9H,6H2,1H3,(H,19,20)
InChIKeyPQDMYIIPPDUKEQ-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.28
Rot. Bonds4

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

3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (PubChem CID 107306339) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
PubChem CID107306339
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C13H11F3N2O2S/c1-7-4-2-3-5-8(7)6-9(11(19)20)10-17-12(18-21-10)13(14,15)16/h2-5,9H,6H2,1H3,(H,19,20)
InChIKeyPQDMYIIPPDUKEQ-UHFFFAOYSA-N
XLogP3.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The IUPAC name of 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid (CID 107306339) is 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is Cc1ccccc1CC(C(=O)O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
The InChIKey is PQDMYIIPPDUKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-7-4-2-3-5-8(7)6-9(11(19)20)10-17-12(18-21-10)13(14,15)16/h2-5,9H,6H2,1H3,(H,19,20).
What are the key properties of 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid?
3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid has a molecular weight of 316.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoic acid is sourced from PubChem (CID 107306339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).