diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate

C12H19NO5S — CID 89483069

IUPACdiethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CSC(C)(C(=O)OCC)N1C(C)=O
InChIInChI=1S/C12H19NO5S/c1-5-17-10(15)9-7-19-12(4,11(16)18-6-2)13(9)8(3)14/h9H,5-7H2,1-4H3
InChIKeyAUAHSDLXVCLXIZ-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.79
Rot. Bonds4

About diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate

diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate (PubChem CID 89483069) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate
PubChem CID89483069
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Namediethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CSC(C)(C(=O)OCC)N1C(C)=O
InChIInChI=1S/C12H19NO5S/c1-5-17-10(15)9-7-19-12(4,11(16)18-6-2)13(9)8(3)14/h9H,5-7H2,1-4H3
InChIKeyAUAHSDLXVCLXIZ-UHFFFAOYSA-N
XLogP0.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate?
The IUPAC name of diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate (CID 89483069) is diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate is CCOC(=O)C1CSC(C)(C(=O)OCC)N1C(C)=O.
What is the InChIKey of diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate?
The InChIKey is AUAHSDLXVCLXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-5-17-10(15)9-7-19-12(4,11(16)18-6-2)13(9)8(3)14/h9H,5-7H2,1-4H3.
What are the key properties of diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate?
diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate has a molecular weight of 289.35 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-acetyl-2-methyl-1,3-thiazolidine-2,4-dicarboxylate is sourced from PubChem (CID 89483069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).