ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate

C9H11N3O2S — CID 104571357

IUPACethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(CC)ns1
InChIInChI=1S/C9H11N3O2S/c1-3-7-11-8(15-12-7)6(5-10)9(13)14-4-2/h6H,3-4H2,1-2H3
InChIKeyDHKRNHGMJDXVBL-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.27
Rot. Bonds4

About ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate

ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate (PubChem CID 104571357) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate
PubChem CID104571357
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(CC)ns1
InChIInChI=1S/C9H11N3O2S/c1-3-7-11-8(15-12-7)6(5-10)9(13)14-4-2/h6H,3-4H2,1-2H3
InChIKeyDHKRNHGMJDXVBL-UHFFFAOYSA-N
XLogP1.27
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.27
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-ethyl-1,2,4-thiadiazol-5-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate (CID 104571357) is ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate is CCOC(=O)C(C#N)c1nc(CC)ns1.
What is the InChIKey of ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate?
The InChIKey is DHKRNHGMJDXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-3-7-11-8(15-12-7)6(5-10)9(13)14-4-2/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate?
ethyl 2-cyano-2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate has a molecular weight of 225.27 g/mol, XLogP of 1.27, 4 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-ethyl-1,2,4-thiadiazol-5-yl)acetate is sourced from PubChem (CID 104571357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).