ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate

C11H15N3O2S — CID 104571473

IUPACethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C11H15N3O2S/c1-5-16-9(15)7(6-12)8-13-10(14-17-8)11(2,3)4/h7H,5H2,1-4H3
InChIKeyQSFXHBZAEDCJOZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.01
Rot. Bonds3

About ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate

ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate (PubChem CID 104571473) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate
PubChem CID104571473
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Nameethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C11H15N3O2S/c1-5-16-9(15)7(6-12)8-13-10(14-17-8)11(2,3)4/h7H,5H2,1-4H3
InChIKeyQSFXHBZAEDCJOZ-UHFFFAOYSA-N
XLogP2.01
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
CID 107306328
ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanopropanoate
CID 113428133
ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 12915491
diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
CID 44522599
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate (CID 104571473) is ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate is CCOC(=O)C(C#N)c1nc(C(C)(C)C)ns1.
What is the InChIKey of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate?
The InChIKey is QSFXHBZAEDCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-5-16-9(15)7(6-12)8-13-10(14-17-8)11(2,3)4/h7H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate?
ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate has a molecular weight of 253.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-2-cyanoacetate is sourced from PubChem (CID 104571473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).