diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate

C15H15NO6S2 — CID 45035082

IUPACdiethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C15H15NO6S2/c1-3-21-13(18)11(14(19)22-4-2)16-12(17)10(24-15(16)20)8-9-6-5-7-23-9/h5-8,11H,3-4H2,1-2H3/b10-8+
InChIKeyHODFJLIGQGZCNM-CSKARUKUSA-N
MW369.42 g/mol
LogP2.28
Rot. Bonds6

About diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate

diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate (PubChem CID 45035082) has the molecular formula C15H15NO6S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate
PubChem CID45035082
Molecular FormulaC15H15NO6S2
Molecular Weight369.42 g/mol
Exact Mass369.03
IUPAC Namediethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C15H15NO6S2/c1-3-21-13(18)11(14(19)22-4-2)16-12(17)10(24-15(16)20)8-9-6-5-7-23-9/h5-8,11H,3-4H2,1-2H3/b10-8+
InChIKeyHODFJLIGQGZCNM-CSKARUKUSA-N
XLogP2.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate (CID 45035082) is diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)N1C(=O)S/C(=C/c2cccs2)C1=O.
What is the InChIKey of diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate?
The InChIKey is HODFJLIGQGZCNM-CSKARUKUSA-N. The full InChI is InChI=1S/C15H15NO6S2/c1-3-21-13(18)11(14(19)22-4-2)16-12(17)10(24-15(16)20)8-9-6-5-7-23-9/h5-8,11H,3-4H2,1-2H3/b10-8+.
What are the key properties of diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate?
diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate has a molecular weight of 369.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanedioate is sourced from PubChem (CID 45035082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).