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

C7H8F3N3O3S — CID 107304405

IUPAC3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCOCC(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H8F3N3O3S/c1-16-2-3(4(14)15)11-6-12-5(13-17-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyDDWDGJRZOYCJDM-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.07
Rot. Bonds5

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

3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (PubChem CID 107304405) has the molecular formula C7H8F3N3O3S and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
PubChem CID107304405
Molecular FormulaC7H8F3N3O3S
Molecular Weight271.22 g/mol
Exact Mass271.02
IUPAC Name3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
SMILESCOCC(Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H8F3N3O3S/c1-16-2-3(4(14)15)11-6-12-5(13-17-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyDDWDGJRZOYCJDM-UHFFFAOYSA-N
XLogP1.07
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
CID 106186211
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304267
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
Methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304304
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine-3-carboxylic acid
CID 107304373
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107304678
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304713
Ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107304732
Ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304838
Methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107305860
4-Methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 113943862

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid (CID 107304405) is 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is COCC(Nc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
The InChIKey is DDWDGJRZOYCJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3S/c1-16-2-3(4(14)15)11-6-12-5(13-17-6)7(8,9)10/h3H,2H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid?
3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid has a molecular weight of 271.22 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 107304405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).