diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate

C13H17NO5S — CID 62797595

IUPACdiethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate
SMILESCCOC(=O)C(C(=O)Cc1csc(C)n1)C(=O)OCC
InChIInChI=1S/C13H17NO5S/c1-4-18-12(16)11(13(17)19-5-2)10(15)6-9-7-20-8(3)14-9/h7,11H,4-6H2,1-3H3
InChIKeyCHJKRGXZHXMWRC-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.31
Rot. Bonds7

About diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate

diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate (PubChem CID 62797595) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate
PubChem CID62797595
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namediethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate
SMILESCCOC(=O)C(C(=O)Cc1csc(C)n1)C(=O)OCC
InChIInChI=1S/C13H17NO5S/c1-4-18-12(16)11(13(17)19-5-2)10(15)6-9-7-20-8(3)14-9/h7,11H,4-6H2,1-3H3
InChIKeyCHJKRGXZHXMWRC-UHFFFAOYSA-N
XLogP1.31
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate?
The IUPAC name of diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate (CID 62797595) is diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate is CCOC(=O)C(C(=O)Cc1csc(C)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate?
The InChIKey is CHJKRGXZHXMWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-18-12(16)11(13(17)19-5-2)10(15)6-9-7-20-8(3)14-9/h7,11H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate?
diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate has a molecular weight of 299.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]propanedioate is sourced from PubChem (CID 62797595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).