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

C12H10F3N3O2S — CID 107304317

IUPAC2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ns1)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H10F3N3O2S/c1-11(9(19)20,7-5-3-2-4-6-7)17-10-16-8(18-21-10)12(13,14)15/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyXBHLXHUYSHMHPC-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.97
Rot. Bonds4

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

2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304317) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304317
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ns1)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H10F3N3O2S/c1-11(9(19)20,7-5-3-2-4-6-7)17-10-16-8(18-21-10)12(13,14)15/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyXBHLXHUYSHMHPC-UHFFFAOYSA-N
XLogP2.97
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304317) is 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is CC(Nc1nc(C(F)(F)F)ns1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is XBHLXHUYSHMHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-11(9(19)20,7-5-3-2-4-6-7)17-10-16-8(18-21-10)12(13,14)15/h2-6H,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).