ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate

C11H8F2N2O2S — CID 53404578

IUPACethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cccc2F)ns1
InChIInChI=1S/C11H8F2N2O2S/c1-2-17-11(16)10-14-9(15-18-10)8-6(12)4-3-5-7(8)13/h3-5H,2H2,1H3
InChIKeyJBAROQCTLIWUMC-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.66
Rot. Bonds3

About ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate

ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate (PubChem CID 53404578) has the molecular formula C11H8F2N2O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate
PubChem CID53404578
Molecular FormulaC11H8F2N2O2S
Molecular Weight270.26 g/mol
Exact Mass270.03
IUPAC Nameethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2c(F)cccc2F)ns1
InChIInChI=1S/C11H8F2N2O2S/c1-2-17-11(16)10-14-9(15-18-10)8-6(12)4-3-5-7(8)13/h3-5H,2H2,1H3
InChIKeyJBAROQCTLIWUMC-UHFFFAOYSA-N
XLogP2.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate (CID 53404578) is ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2c(F)cccc2F)ns1.
What is the InChIKey of ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is JBAROQCTLIWUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S/c1-2-17-11(16)10-14-9(15-18-10)8-6(12)4-3-5-7(8)13/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 270.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-difluorophenyl)-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 53404578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).