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

C10H13N3O2S — CID 104571400

IUPACethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCCc1nsc(C(C#N)C(=O)OCC)n1
InChIInChI=1S/C10H13N3O2S/c1-3-5-8-12-9(16-13-8)7(6-11)10(14)15-4-2/h7H,3-5H2,1-2H3
InChIKeyUHWODWFFZISDNK-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate (PubChem CID 104571400) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate
PubChem CID104571400
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate
SMILESCCCc1nsc(C(C#N)C(=O)OCC)n1
InChIInChI=1S/C10H13N3O2S/c1-3-5-8-12-9(16-13-8)7(6-11)10(14)15-4-2/h7H,3-5H2,1-2H3
InChIKeyUHWODWFFZISDNK-UHFFFAOYSA-N
XLogP1.66
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.66
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-propyl-1,2,4-thiadiazol-5-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate (CID 104571400) is ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate is CCCc1nsc(C(C#N)C(=O)OCC)n1.
What is the InChIKey of ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate?
The InChIKey is UHWODWFFZISDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-5-8-12-9(16-13-8)7(6-11)10(14)15-4-2/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate?
ethyl 2-cyano-2-(3-propyl-1,2,4-thiadiazol-5-yl)acetate has a molecular weight of 239.30 g/mol, XLogP of 1.66, 5 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-propyl-1,2,4-thiadiazol-5-yl)acetate is sourced from PubChem (CID 104571400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).