3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal

C13H13NO4S — CID 10492928

IUPAC3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
SMILESO=CCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H13NO4S/c15-6-1-7-18-10-4-2-9(3-5-10)8-11-12(16)14-13(17)19-11/h2-6,11H,1,7-8H2,(H,14,16,17)
InChIKeyOATMCMGZCIRQGZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.55
Rot. Bonds6

About 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal

3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal (PubChem CID 10492928) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal.

Molecular Properties

Compound Name3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
PubChem CID10492928
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
SMILESO=CCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H13NO4S/c15-6-1-7-18-10-4-2-9(3-5-10)8-11-12(16)14-13(17)19-11/h2-6,11H,1,7-8H2,(H,14,16,17)
InChIKeyOATMCMGZCIRQGZ-UHFFFAOYSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
The IUPAC name of 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal (CID 10492928) is 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal.
What is the SMILES notation for 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
The canonical SMILES for 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal is O=CCCOc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
The InChIKey is OATMCMGZCIRQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-6-1-7-18-10-4-2-9(3-5-10)8-11-12(16)14-13(17)19-11/h2-6,11H,1,7-8H2,(H,14,16,17).
What are the key properties of 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal has a molecular weight of 279.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal is sourced from PubChem (CID 10492928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).