3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid

C11H9NO4S2 — CID 3698401

IUPAC3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C11H9NO4S2/c13-9(14)3-4-12-10(15)8(18-11(12)16)6-7-2-1-5-17-7/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyWJOBUBXUNOYQNG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.26
Rot. Bonds4

About 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid

3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 3698401) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID3698401
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Name3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C11H9NO4S2/c13-9(14)3-4-12-10(15)8(18-11(12)16)6-7-2-1-5-17-7/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyWJOBUBXUNOYQNG-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid (CID 3698401) is 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)SC(=Cc2cccs2)C1=O.
What is the InChIKey of 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is WJOBUBXUNOYQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S2/c13-9(14)3-4-12-10(15)8(18-11(12)16)6-7-2-1-5-17-7/h1-2,5-6H,3-4H2,(H,13,14).
What are the key properties of 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid?
3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 3698401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).