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

C17H13NO4S — CID 59768293

IUPAC4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C17H13NO4S/c19-10-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)9-15-16(20)18-17(21)23-15/h1-8,10,15H,9H2,(H,18,20,21)
InChIKeyPUUZILKFHHYHPH-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.19
Rot. Bonds5

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

4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde (PubChem CID 59768293) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde
PubChem CID59768293
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C17H13NO4S/c19-10-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)9-15-16(20)18-17(21)23-15/h1-8,10,15H,9H2,(H,18,20,21)
InChIKeyPUUZILKFHHYHPH-UHFFFAOYSA-N
XLogP3.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde?
The IUPAC name of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde (CID 59768293) is 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde?
The canonical SMILES for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde is O=Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde?
The InChIKey is PUUZILKFHHYHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-10-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)9-15-16(20)18-17(21)23-15/h1-8,10,15H,9H2,(H,18,20,21).
What are the key properties of 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde?
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde has a molecular weight of 327.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde is sourced from PubChem (CID 59768293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).