ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate

C31H42N2O5SSi — CID 58623985

About ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate

ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate (PubChem CID 58623985) has the molecular formula C31H42N2O5SSi and a molecular weight of 582.84 g/mol. Its IUPAC name is ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
• PubChem CID: 58623985
• Molecular Formula: C31H42N2O5SSi
• Molecular Weight: 582.84 g/mol
• Exact Mass: 582.26
• IUPAC Name: ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
• SMILES: CCOCCC1SC(CC(C#N)C(=O)OCC)N(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
• InChI: InChI=1S/C31H42N2O5SSi/c1-6-36-20-18-27-29(34)33(28(39-27)22-24(23-32)30(35)37-7-2)19-21-38-40(31(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,24,27-28H,6-7,18-22H2,1-5H3
• InChIKey: MNUWRQKYTKNSRJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 88.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.84
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?

The IUPAC name of ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate (CID 58623985) is ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate.

What is the SMILES notation for ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?

The canonical SMILES for ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate is CCOCCC1SC(CC(C#N)C(=O)OCC)N(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O.

What is the InChIKey of ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?

The InChIKey is MNUWRQKYTKNSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5SSi/c1-6-36-20-18-27-29(34)33(28(39-27)22-24(23-32)30(35)37-7-2)19-21-38-40(31(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,24,27-28H,6-7,18-22H2,1-5H3.

What are the key properties of ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate?

ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate has a molecular weight of 582.84 g/mol, XLogP of 4.35, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate is sourced from PubChem (CID 58623985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).