[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid

C24H29F3NO13PS2 — CID 53353743

About [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid (PubChem CID 53353743) has the molecular formula C24H29F3NO13PS2 and a molecular weight of 691.59 g/mol. Its IUPAC name is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid.

Molecular Properties

• Compound Name: [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid
• PubChem CID: 53353743
• Molecular Formula: C24H29F3NO13PS2
• Molecular Weight: 691.59 g/mol
• Exact Mass: 691.08
• IUPAC Name: [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid
• SMILES: CCOP(=O)(OCC)OCOC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(OC(F)(F)F)c1.O=S(=O)(O)O
• InChI: InChI=1S/C24H27F3NO9PS.H2O4S/c1-3-34-38(31,35-4-2)36-15-33-20(17-6-5-7-19(13-17)37-24(25,26)27)14-32-18-10-8-16(9-11-18)12-21-22(29)28-23(30)39-21;1-5(2,3)4/h5-11,13,20-21H,3-4,12,14-15H2,1-2H3,(H,28,29,30);(H2,1,2,3,4)
• InChIKey: IPZYPSWKJQOXEJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 193.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid?

The IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid (CID 53353743) is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid.

What is the SMILES notation for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid?

The canonical SMILES for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid is CCOP(=O)(OCC)OCOC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(OC(F)(F)F)c1.O=S(=O)(O)O.

What is the InChIKey of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid?

The InChIKey is IPZYPSWKJQOXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3NO9PS.H2O4S/c1-3-34-38(31,35-4-2)36-15-33-20(17-6-5-7-19(13-17)37-24(25,26)27)14-32-18-10-8-16(9-11-18)12-21-22(29)28-23(30)39-21;1-5(2,3)4/h5-11,13,20-21H,3-4,12,14-15H2,1-2H3,(H,28,29,30);(H2,1,2,3,4).

What are the key properties of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid?

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid has a molecular weight of 691.59 g/mol, XLogP of 5.12, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid is sourced from PubChem (CID 53353743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).