diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate

C10H11F3N2O4S — CID 107306346

IUPACdiethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H11F3N2O4S/c1-3-18-7(16)5(8(17)19-4-2)6-14-9(15-20-6)10(11,12)13/h5H,3-4H2,1-2H3
InChIKeyOTTXPRQWBPHWID-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.77
Rot. Bonds5

About diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate

diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate (PubChem CID 107306346) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate
PubChem CID107306346
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Namediethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H11F3N2O4S/c1-3-18-7(16)5(8(17)19-4-2)6-14-9(15-20-6)10(11,12)13/h5H,3-4H2,1-2H3
InChIKeyOTTXPRQWBPHWID-UHFFFAOYSA-N
XLogP1.77
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl (3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 44522599
Ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
CID 107306328
Ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate
CID 107306333
Ethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
CID 67486941
Diethyl 2-(3-chloro-1,2,4-thiadiazol-5-yl)propanedioate
CID 17550305
Ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate
CID 104571357
Ethyl 2-cyano-2-(3-methyl-1,2,4-thiadiazol-5-yl)acetate
CID 104571467
Ethyl 2-cyano-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)acetate
CID 104571493
Diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 104573467
Diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate
CID 104573483
Diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 104573531
Diethyl 2-(3-propyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 113428309

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate?
The IUPAC name of diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate (CID 107306346) is diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(C(F)(F)F)ns1.
What is the InChIKey of diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate?
The InChIKey is OTTXPRQWBPHWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-3-18-7(16)5(8(17)19-4-2)6-14-9(15-20-6)10(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate?
diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate has a molecular weight of 312.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanedioate is sourced from PubChem (CID 107306346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).