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

C13H20N2O4S — CID 104573531

IUPACdiethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H20N2O4S/c1-6-18-10(16)8(11(17)19-7-2)9-14-12(15-20-9)13(3,4)5/h8H,6-7H2,1-5H3
InChIKeyHULRFLPJTDIKOV-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.05
Rot. Bonds5

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

diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate (PubChem CID 104573531) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate
PubChem CID104573531
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namediethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C13H20N2O4S/c1-6-18-10(16)8(11(17)19-7-2)9-14-12(15-20-9)13(3,4)5/h8H,6-7H2,1-5H3
InChIKeyHULRFLPJTDIKOV-UHFFFAOYSA-N
XLogP2.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.05
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-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate?
The IUPAC name of diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate (CID 104573531) is diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(C(C)(C)C)ns1.
What is the InChIKey of diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate?
The InChIKey is HULRFLPJTDIKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-6-18-10(16)8(11(17)19-7-2)9-14-12(15-20-9)13(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate?
diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate has a molecular weight of 300.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanedioate is sourced from PubChem (CID 104573531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).