ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate

C8H9N3O2S — CID 104572251

IUPACethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1ncns1
InChIInChI=1S/C8H9N3O2S/c1-3-13-7(12)8(2,4-9)6-10-5-11-14-6/h5H,3H2,1-2H3
InChIKeyQSJTUQRTMHZJNX-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.88
Rot. Bonds3

About ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate

ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate (PubChem CID 104572251) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate
PubChem CID104572251
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Nameethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1ncns1
InChIInChI=1S/C8H9N3O2S/c1-3-13-7(12)8(2,4-9)6-10-5-11-14-6/h5H,3H2,1-2H3
InChIKeyQSJTUQRTMHZJNX-UHFFFAOYSA-N
XLogP0.88
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate 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 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate?
The IUPAC name of ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate (CID 104572251) is ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate?
The canonical SMILES for ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate is CCOC(=O)C(C)(C#N)c1ncns1.
What is the InChIKey of ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate?
The InChIKey is QSJTUQRTMHZJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-3-13-7(12)8(2,4-9)6-10-5-11-14-6/h5H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate?
ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)propanoate has a molecular weight of 211.25 g/mol, XLogP of 0.88, 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-(1,2,4-thiadiazol-5-yl)propanoate is sourced from PubChem (CID 104572251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).