diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate

C12H18N2O6S — CID 33247441

IUPACdiethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CN1CSCC1=O)C(=O)OCC
InChIInChI=1S/C12H18N2O6S/c1-3-19-11(17)10(12(18)20-4-2)13-8(15)5-14-7-21-6-9(14)16/h10H,3-7H2,1-2H3,(H,13,15)
InChIKeyRCYFVOAQKFOQIK-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.87
Rot. Bonds7

About diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate

diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate (PubChem CID 33247441) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate
PubChem CID33247441
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Namediethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CN1CSCC1=O)C(=O)OCC
InChIInChI=1S/C12H18N2O6S/c1-3-19-11(17)10(12(18)20-4-2)13-8(15)5-14-7-21-6-9(14)16/h10H,3-7H2,1-2H3,(H,13,15)
InChIKeyRCYFVOAQKFOQIK-UHFFFAOYSA-N
XLogP-0.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
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-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate (CID 33247441) is diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate is CCOC(=O)C(NC(=O)CN1CSCC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate?
The InChIKey is RCYFVOAQKFOQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-3-19-11(17)10(12(18)20-4-2)13-8(15)5-14-7-21-6-9(14)16/h10H,3-7H2,1-2H3,(H,13,15).
What are the key properties of diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate?
diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate has a molecular weight of 318.35 g/mol, XLogP of -0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanedioate is sourced from PubChem (CID 33247441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).