ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C26H30N2O4SSi — CID 142670608

IUPACethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1SCC(=O)N1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H30N2O4SSi/c1-5-31-25(30)22(18-27)24-28(23(29)19-33-24)16-17-32-34(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15H,5,16-17,19H2,1-4H3
InChIKeyJCLMERJSPZTSJJ-UHFFFAOYSA-N
MW494.69 g/mol
LogP3.44
Rot. Bonds8

About ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 142670608) has the molecular formula C26H30N2O4SSi and a molecular weight of 494.69 g/mol. Its IUPAC name is ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID142670608
Molecular FormulaC26H30N2O4SSi
Molecular Weight494.69 g/mol
Exact Mass494.17
IUPAC Nameethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1SCC(=O)N1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H30N2O4SSi/c1-5-31-25(30)22(18-27)24-28(23(29)19-33-24)16-17-32-34(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15H,5,16-17,19H2,1-4H3
InChIKeyJCLMERJSPZTSJJ-UHFFFAOYSA-N
XLogP3.44
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate with MolForge

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Related Compounds

ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate
CID 3057271
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
ethyl 3-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(2-ethoxyethyl)-4-oxo-1,3-thiazolidin-2-yl]-2-cyanopropanoate
CID 58623985
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
CID 134889501
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
ethyl (2E,4E)-6-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-4-methylhexa-2,4-dienoate
CID 10741121
tert-butyl-hex-3-ynoxy-diphenylsilane
CID 10860665
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
CID 20617953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 142670608) is ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is CCOC(=O)C(C#N)=C1SCC(=O)N1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is JCLMERJSPZTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4SSi/c1-5-31-25(30)22(18-27)24-28(23(29)19-33-24)16-17-32-34(26(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15H,5,16-17,19H2,1-4H3.
What are the key properties of ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 494.69 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 142670608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).