methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate

C7H8F3N3O3S — CID 107305860

IUPACmethyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)C(CO)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O3S/c1-16-4(15)3(2-14)11-6-12-5(13-17-6)7(8,9)10/h3,14H,2H2,1H3,(H,11,12,13)
InChIKeyZKCWFJBAIHTUHX-UHFFFAOYSA-N
MW271.22 g/mol
LogP0.50
Rot. Bonds4

About methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate

methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107305860) has the molecular formula C7H8F3N3O3S and a molecular weight of 271.22 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107305860
Molecular FormulaC7H8F3N3O3S
Molecular Weight271.22 g/mol
Exact Mass271.02
IUPAC Namemethyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)C(CO)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O3S/c1-16-4(15)3(2-14)11-6-12-5(13-17-6)7(8,9)10/h3,14H,2H2,1H3,(H,11,12,13)
InChIKeyZKCWFJBAIHTUHX-UHFFFAOYSA-N
XLogP0.50
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107305860) is methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is COC(=O)C(CO)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is ZKCWFJBAIHTUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3S/c1-16-4(15)3(2-14)11-6-12-5(13-17-6)7(8,9)10/h3,14H,2H2,1H3,(H,11,12,13).
What are the key properties of methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 271.22 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107305860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).