diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate

C11H16N2O4S — CID 104573467

IUPACdiethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(CC)ns1
InChIInChI=1S/C11H16N2O4S/c1-4-7-12-9(18-13-7)8(10(14)16-5-2)11(15)17-6-3/h8H,4-6H2,1-3H3
InChIKeyHYDSWVYPGLBTII-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.31
Rot. Bonds6

About diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate

diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate (PubChem CID 104573467) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate
PubChem CID104573467
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namediethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(CC)ns1
InChIInChI=1S/C11H16N2O4S/c1-4-7-12-9(18-13-7)8(10(14)16-5-2)11(15)17-6-3/h8H,4-6H2,1-3H3
InChIKeyHYDSWVYPGLBTII-UHFFFAOYSA-N
XLogP1.31
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate?
The IUPAC name of diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate (CID 104573467) is diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(CC)ns1.
What is the InChIKey of diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate?
The InChIKey is HYDSWVYPGLBTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-4-7-12-9(18-13-7)8(10(14)16-5-2)11(15)17-6-3/h8H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate?
diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate has a molecular weight of 272.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)propanedioate is sourced from PubChem (CID 104573467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).