4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde

C10H9NO4S — CID 87906742

IUPAC4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde
SMILESO=Cc1ccc(C2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C10H9NO4S/c12-6-7-1-3-8(4-2-7)9-5-10(13)11-16(9,14)15/h1-4,6,9H,5H2,(H,11,13)
InChIKeyHQJHKMIPZMGCIX-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.39
Rot. Bonds2

About 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde

4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde (PubChem CID 87906742) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde
PubChem CID87906742
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde
SMILESO=Cc1ccc(C2CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C10H9NO4S/c12-6-7-1-3-8(4-2-7)9-5-10(13)11-16(9,14)15/h1-4,6,9H,5H2,(H,11,13)
InChIKeyHQJHKMIPZMGCIX-UHFFFAOYSA-N
XLogP0.39
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde?
The IUPAC name of 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde (CID 87906742) is 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde?
The canonical SMILES for 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde is O=Cc1ccc(C2CC(=O)NS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde?
The InChIKey is HQJHKMIPZMGCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c12-6-7-1-3-8(4-2-7)9-5-10(13)11-16(9,14)15/h1-4,6,9H,5H2,(H,11,13).
What are the key properties of 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde?
4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde has a molecular weight of 239.25 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzaldehyde is sourced from PubChem (CID 87906742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).