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

C11H15NO4S — CID 134938452

IUPACdiethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc(C)s1
InChIInChI=1S/C11H15NO4S/c1-4-15-10(13)8(11(14)16-5-2)9-12-6-7(3)17-9/h6,8H,4-5H2,1-3H3
InChIKeyCLFWIVSBXHPFKA-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.66
Rot. Bonds5

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

diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate (PubChem CID 134938452) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate
PubChem CID134938452
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namediethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ncc(C)s1
InChIInChI=1S/C11H15NO4S/c1-4-15-10(13)8(11(14)16-5-2)9-12-6-7(3)17-9/h6,8H,4-5H2,1-3H3
InChIKeyCLFWIVSBXHPFKA-UHFFFAOYSA-N
XLogP1.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methyl-1,3-thiazol-2-yl)propanedioate?
The IUPAC name of diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate (CID 134938452) is diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ncc(C)s1.
What is the InChIKey of diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate?
The InChIKey is CLFWIVSBXHPFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-4-15-10(13)8(11(14)16-5-2)9-12-6-7(3)17-9/h6,8H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate?
diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate has a molecular weight of 257.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methyl-1,3-thiazol-2-yl)propanedioate is sourced from PubChem (CID 134938452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).