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

C12H18N2O4S — CID 113428313

IUPACdiethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C(C)C)ns1
InChIInChI=1S/C12H18N2O4S/c1-5-17-11(15)8(12(16)18-6-2)10-13-9(7(3)4)14-19-10/h7-8H,5-6H2,1-4H3
InChIKeyVTWOSLPJGIBBBG-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.87
Rot. Bonds6

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

diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate (PubChem CID 113428313) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate
PubChem CID113428313
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namediethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc(C(C)C)ns1
InChIInChI=1S/C12H18N2O4S/c1-5-17-11(15)8(12(16)18-6-2)10-13-9(7(3)4)14-19-10/h7-8H,5-6H2,1-4H3
InChIKeyVTWOSLPJGIBBBG-UHFFFAOYSA-N
XLogP1.87
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.87
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-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate?
The IUPAC name of diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate (CID 113428313) is diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc(C(C)C)ns1.
What is the InChIKey of diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate?
The InChIKey is VTWOSLPJGIBBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-5-17-11(15)8(12(16)18-6-2)10-13-9(7(3)4)14-19-10/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate?
diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate has a molecular weight of 286.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propanedioate is sourced from PubChem (CID 113428313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).