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

C7H6F3N3O3S — CID 2780200

IUPACethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCCOC(=O)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H6F3N3O3S/c1-2-16-4(15)3(14)11-6-13-12-5(17-6)7(8,9)10/h2H2,1H3,(H,11,13,14)
InChIKeyWCTZTHAVVADRAJ-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.06
Rot. Bonds2

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

ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (PubChem CID 2780200) has the molecular formula C7H6F3N3O3S and a molecular weight of 269.20 g/mol. Its IUPAC name is ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
PubChem CID2780200
Molecular FormulaC7H6F3N3O3S
Molecular Weight269.20 g/mol
Exact Mass269.01
IUPAC Nameethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCCOC(=O)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H6F3N3O3S/c1-2-16-4(15)3(14)11-6-13-12-5(17-6)7(8,9)10/h2H2,1H3,(H,11,13,14)
InChIKeyWCTZTHAVVADRAJ-UHFFFAOYSA-N
XLogP1.06
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.06
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 ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (CID 2780200) is ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is CCOC(=O)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The InChIKey is WCTZTHAVVADRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O3S/c1-2-16-4(15)3(14)11-6-13-12-5(17-6)7(8,9)10/h2H2,1H3,(H,11,13,14).
What are the key properties of ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate has a molecular weight of 269.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is sourced from PubChem (CID 2780200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).