ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate

C9H8F3N3O2S — CID 107306333

IUPACethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H8F3N3O2S/c1-3-17-7(16)8(2,4-13)6-14-5(15-18-6)9(10,11)12/h3H2,1-2H3
InChIKeyZRDZUWJDUNPDEH-UHFFFAOYSA-N
MW279.24 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate

ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate (PubChem CID 107306333) has the molecular formula C9H8F3N3O2S and a molecular weight of 279.24 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate
PubChem CID107306333
Molecular FormulaC9H8F3N3O2S
Molecular Weight279.24 g/mol
Exact Mass279.03
IUPAC Nameethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H8F3N3O2S/c1-3-17-7(16)8(2,4-13)6-14-5(15-18-6)9(10,11)12/h3H2,1-2H3
InChIKeyZRDZUWJDUNPDEH-UHFFFAOYSA-N
XLogP1.90
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate (CID 107306333) is ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate is CCOC(=O)C(C)(C#N)c1nc(C(F)(F)F)ns1.
What is the InChIKey of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate?
The InChIKey is ZRDZUWJDUNPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2S/c1-3-17-7(16)8(2,4-13)6-14-5(15-18-6)9(10,11)12/h3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate?
ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate has a molecular weight of 279.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propanoate is sourced from PubChem (CID 107306333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).