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

C27H35N2NaO8S3 — CID 23672286

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

sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate (PubChem CID 23672286) has the molecular formula C27H35N2NaO8S3 and a molecular weight of 634.77 g/mol. Its IUPAC name is sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate
• PubChem CID: 23672286
• Molecular Formula: C27H35N2NaO8S3
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.15
• IUPAC Name: sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate
• SMILES: CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)CCSC(=O)CCC(=O)[O-].[Na+]
• InChI: InChI=1S/C27H36N2O8S3.Na/c1-18(30)39-21(13-16-38-25(34)12-11-24(32)33)5-3-4-6-23(31)29(2)14-15-37-20-9-7-19(8-10-20)17-22-26(35)28-27(36)40-22;/h7-10,21-22H,3-6,11-17H2,1-2H3,(H,32,33)(H,28,35,36);/q;+1/p-1
• InChIKey: FXCQVHCJHQWBOK-UHFFFAOYSA-M
• XLogP: -0.19
• TPSA: 149.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate (CID 23672286) is sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate.

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

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

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

The InChIKey is FXCQVHCJHQWBOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N2O8S3.Na/c1-18(30)39-21(13-16-38-25(34)12-11-24(32)33)5-3-4-6-23(31)29(2)14-15-37-20-9-7-19(8-10-20)17-22-26(35)28-27(36)40-22;/h7-10,21-22H,3-6,11-17H2,1-2H3,(H,32,33)(H,28,35,36);/q;+1/p-1.

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

sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate has a molecular weight of 634.77 g/mol, XLogP of -0.19, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl]sulfanyl-4-oxobutanoate is sourced from PubChem (CID 23672286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).