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

C7H7N3O2S — CID 104571382

IUPACethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1ncns1
InChIInChI=1S/C7H7N3O2S/c1-2-12-7(11)5(3-8)6-9-4-10-13-6/h4-5H,2H2,1H3
InChIKeyQWJMVPNZYWKGRY-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.71
Rot. Bonds3

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

ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate (PubChem CID 104571382) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate
PubChem CID104571382
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Nameethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1ncns1
InChIInChI=1S/C7H7N3O2S/c1-2-12-7(11)5(3-8)6-9-4-10-13-6/h4-5H,2H2,1H3
InChIKeyQWJMVPNZYWKGRY-UHFFFAOYSA-N
XLogP0.71
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.71
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-(1,2,4-thiadiazol-5-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate (CID 104571382) is ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate is CCOC(=O)C(C#N)c1ncns1.
What is the InChIKey of ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate?
The InChIKey is QWJMVPNZYWKGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-2-12-7(11)5(3-8)6-9-4-10-13-6/h4-5H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate?
ethyl 2-cyano-2-(1,2,4-thiadiazol-5-yl)acetate has a molecular weight of 197.22 g/mol, XLogP of 0.71, 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)acetate is sourced from PubChem (CID 104571382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).