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

C10H14N2O4S — CID 44522599

IUPACdiethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C)ns1
InChIInChI=1S/C10H14N2O4S/c1-4-15-9(13)7(10(14)16-5-2)8-11-6(3)12-17-8/h7H,4-5H2,1-3H3
InChIKeyCLONBNJWABADJX-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.06
Rot. Bonds5

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

diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate (PubChem CID 44522599) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
PubChem CID44522599
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Namediethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C)ns1
InChIInChI=1S/C10H14N2O4S/c1-4-15-9(13)7(10(14)16-5-2)8-11-6(3)12-17-8/h7H,4-5H2,1-3H3
InChIKeyCLONBNJWABADJX-UHFFFAOYSA-N
XLogP1.06
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.06
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-methyl-1,2,4-thiadiazol-5-yl)propanedioate?
The IUPAC name of diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate (CID 44522599) is diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(C)ns1.
What is the InChIKey of diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate?
The InChIKey is CLONBNJWABADJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-4-15-9(13)7(10(14)16-5-2)8-11-6(3)12-17-8/h7H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate?
diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate has a molecular weight of 258.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methyl-1,2,4-thiadiazol-5-yl)propanedioate is sourced from PubChem (CID 44522599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).