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

C9H12N2O4S — CID 104573483

IUPACdiethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncns1
InChIInChI=1S/C9H12N2O4S/c1-3-14-8(12)6(9(13)15-4-2)7-10-5-11-16-7/h5-6H,3-4H2,1-2H3
InChIKeyRYZZELDAKVQTSC-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.75
Rot. Bonds5

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

diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate (PubChem CID 104573483) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate
PubChem CID104573483
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namediethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncns1
InChIInChI=1S/C9H12N2O4S/c1-3-14-8(12)6(9(13)15-4-2)7-10-5-11-16-7/h5-6H,3-4H2,1-2H3
InChIKeyRYZZELDAKVQTSC-UHFFFAOYSA-N
XLogP0.75
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.75
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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Related Compounds

CID 44522599
CID 44522599
CID 107306346
CID 107306346
CID 17550305
CID 17550305
CID 104571382
CID 104571382
CID 104572251
CID 104572251
CID 104573467
CID 104573467
CID 104573531
CID 104573531
CID 113428309
CID 113428309
CID 113428310
CID 113428310
CID 113428313
CID 113428313

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate?
The IUPAC name of diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate (CID 104573483) is diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ncns1.
What is the InChIKey of diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate?
The InChIKey is RYZZELDAKVQTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-3-14-8(12)6(9(13)15-4-2)7-10-5-11-16-7/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate?
diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate has a molecular weight of 244.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,2,4-thiadiazol-5-yl)propanedioate is sourced from PubChem (CID 104573483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).