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

C7H8F2N2O3S — CID 82005145

IUPACethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OCC(F)F)s1
InChIInChI=1S/C7H8F2N2O3S/c1-2-13-6(12)5-10-11-7(15-5)14-3-4(8)9/h4H,2-3H2,1H3
InChIKeyADRMPLQJTLVLRJ-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.36
Rot. Bonds5

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

ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 82005145) has the molecular formula C7H8F2N2O3S and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
PubChem CID82005145
Molecular FormulaC7H8F2N2O3S
Molecular Weight238.21 g/mol
Exact Mass238.02
IUPAC Nameethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OCC(F)F)s1
InChIInChI=1S/C7H8F2N2O3S/c1-2-13-6(12)5-10-11-7(15-5)14-3-4(8)9/h4H,2-3H2,1H3
InChIKeyADRMPLQJTLVLRJ-UHFFFAOYSA-N
XLogP1.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate (CID 82005145) is ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(OCC(F)F)s1.
What is the InChIKey of ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is ADRMPLQJTLVLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O3S/c1-2-13-6(12)5-10-11-7(15-5)14-3-4(8)9/h4H,2-3H2,1H3.
What are the key properties of ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 238.21 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 82005145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).