3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one

C24H26N2O6S2 — CID 89005127

About 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one

3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 89005127) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 89005127
• Molecular Formula: C24H26N2O6S2
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.12
• IUPAC Name: 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one
• SMILES: CCOON1C(=O)C(Cc2ccc(Oc3ccc(CC4COC(=O)N4CC)cc3)cc2)SC1=S
• InChI: InChI=1S/C24H26N2O6S2/c1-3-25-18(15-29-23(25)28)13-16-5-9-19(10-6-16)31-20-11-7-17(8-12-20)14-21-22(27)26(24(33)34-21)32-30-4-2/h5-12,18,21H,3-4,13-15H2,1-2H3
• InChIKey: FZAUUZYKZOICQS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one (CID 89005127) is 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one is CCOON1C(=O)C(Cc2ccc(Oc3ccc(CC4COC(=O)N4CC)cc3)cc2)SC1=S.

What is the InChIKey of 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

The InChIKey is FZAUUZYKZOICQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S2/c1-3-25-18(15-29-23(25)28)13-16-5-9-19(10-6-16)31-20-11-7-17(8-12-20)14-21-22(27)26(24(33)34-21)32-30-4-2/h5-12,18,21H,3-4,13-15H2,1-2H3.

What are the key properties of 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one?

3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 502.61 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[[4-[4-[(3-ethylperoxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89005127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).