sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate

C25H33N2NaO7S3 — CID 23666189

About sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate

sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate (PubChem CID 23666189) has the molecular formula C25H33N2NaO7S3 and a molecular weight of 592.74 g/mol. Its IUPAC name is sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate
• PubChem CID: 23666189
• Molecular Formula: C25H33N2NaO7S3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.13
• IUPAC Name: sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate
• SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(S)CCSC(=O)CCC(=O)[O-].[Na+]
• InChI: InChI=1S/C25H34N2O7S3.Na/c1-27(21(28)5-3-2-4-19(35)12-15-36-23(31)11-10-22(29)30)13-14-34-18-8-6-17(7-9-18)16-20-24(32)26-25(33)37-20;/h6-9,19-20,35H,2-5,10-16H2,1H3,(H,29,30)(H,26,32,33);/q;+1/p-1
• InChIKey: ZFJFXLALQKYJRC-UHFFFAOYSA-M
• XLogP: -0.54
• TPSA: 132.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate?

The IUPAC name of sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate (CID 23666189) is sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate.

What is the SMILES notation for sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate?

The canonical SMILES for sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(S)CCSC(=O)CCC(=O)[O-].[Na+].

What is the InChIKey of sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate?

The InChIKey is ZFJFXLALQKYJRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H34N2O7S3.Na/c1-27(21(28)5-3-2-4-19(35)12-15-36-23(31)11-10-22(29)30)13-14-34-18-8-6-17(7-9-18)16-20-24(32)26-25(33)37-20;/h6-9,19-20,35H,2-5,10-16H2,1H3,(H,29,30)(H,26,32,33);/q;+1/p-1.

What are the key properties of sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate?

sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate has a molecular weight of 592.74 g/mol, XLogP of -0.54, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxo-3-sulfanyloctyl]sulfanyl-4-oxobutanoate is sourced from PubChem (CID 23666189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).