methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C20H31NO4SSi — CID 174024990

IUPACmethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(C(COc2ccc(C)cc2)O[Si](C)(C)C(C)(C)C)=N1
InChIInChI=1S/C20H31NO4SSi/c1-14-8-10-15(11-9-14)24-12-17(25-27(6,7)20(2,3)4)18-21-16(13-26-18)19(22)23-5/h8-11,16-17H,12-13H2,1-7H3
InChIKeyQGKZOMCJOGTSAT-UHFFFAOYSA-N
MW409.62 g/mol
LogP4.45
Rot. Bonds7

About methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 174024990) has the molecular formula C20H31NO4SSi and a molecular weight of 409.62 g/mol. Its IUPAC name is methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID174024990
Molecular FormulaC20H31NO4SSi
Molecular Weight409.62 g/mol
Exact Mass409.17
IUPAC Namemethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(C(COc2ccc(C)cc2)O[Si](C)(C)C(C)(C)C)=N1
InChIInChI=1S/C20H31NO4SSi/c1-14-8-10-15(11-9-14)24-12-17(25-27(6,7)20(2,3)4)18-21-16(13-26-18)19(22)23-5/h8-11,16-17H,12-13H2,1-7H3
InChIKeyQGKZOMCJOGTSAT-UHFFFAOYSA-N
XLogP4.45
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 174024990) is methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)C1CSC(C(COc2ccc(C)cc2)O[Si](C)(C)C(C)(C)C)=N1.
What is the InChIKey of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is QGKZOMCJOGTSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4SSi/c1-14-8-10-15(11-9-14)24-12-17(25-27(6,7)20(2,3)4)18-21-16(13-26-18)19(22)23-5/h8-11,16-17H,12-13H2,1-7H3.
What are the key properties of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 409.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenoxy)ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174024990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).