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

C6H4F3N3O3S — CID 117062166

IUPACmethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCOC(=O)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H4F3N3O3S/c1-15-3(14)2(13)10-5-12-11-4(16-5)6(7,8)9/h1H3,(H,10,12,13)
InChIKeyLHXOKIJUKKGEOF-UHFFFAOYSA-N
MW255.18 g/mol
LogP0.67
Rot. Bonds1

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

methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (PubChem CID 117062166) has the molecular formula C6H4F3N3O3S and a molecular weight of 255.18 g/mol. Its IUPAC name is methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
PubChem CID117062166
Molecular FormulaC6H4F3N3O3S
Molecular Weight255.18 g/mol
Exact Mass254.99
IUPAC Namemethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCOC(=O)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H4F3N3O3S/c1-15-3(14)2(13)10-5-12-11-4(16-5)6(7,8)9/h1H3,(H,10,12,13)
InChIKeyLHXOKIJUKKGEOF-UHFFFAOYSA-N
XLogP0.67
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The IUPAC name of methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (CID 117062166) is methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The canonical SMILES for methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is COC(=O)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The InChIKey is LHXOKIJUKKGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O3S/c1-15-3(14)2(13)10-5-12-11-4(16-5)6(7,8)9/h1H3,(H,10,12,13).
What are the key properties of methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate has a molecular weight of 255.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is sourced from PubChem (CID 117062166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).