methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate

C18H27N3O4SSi — CID 168792695

IUPACmethyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1cnc(C)n1COCC[Si](C)(C)C
InChIInChI=1S/C18H27N3O4SSi/c1-14-20-12-17(21(14)13-25-10-11-27(3,4)5)26(19,23)16-8-6-15(7-9-16)18(22)24-2/h6-9,12,19H,10-11,13H2,1-5H3
InChIKeyAEPKPEHLQKKBJJ-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.76
Rot. Bonds8

About methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate

methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate (PubChem CID 168792695) has the molecular formula C18H27N3O4SSi and a molecular weight of 409.58 g/mol. Its IUPAC name is methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate
PubChem CID168792695
Molecular FormulaC18H27N3O4SSi
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Namemethyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1cnc(C)n1COCC[Si](C)(C)C
InChIInChI=1S/C18H27N3O4SSi/c1-14-20-12-17(21(14)13-25-10-11-27(3,4)5)26(19,23)16-8-6-15(7-9-16)18(22)24-2/h6-9,12,19H,10-11,13H2,1-5H3
InChIKeyAEPKPEHLQKKBJJ-UHFFFAOYSA-N
XLogP3.76
TPSA94.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate with MolForge

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Related Compounds

2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
methyl 3-[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]prop-2-enoate
CID 54327180
methyl 5-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 153484145
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
2-[(5-bromo-2-methylimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 125480758
methyl 5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridine-3-carboxylate
CID 170590267
methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate
CID 168792354
methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate
CID 168792392
methyl 3-amino-6-[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]pyridine-2-carboxylate
CID 86692086
methyl 2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridine-7-carboxylate
CID 140752402
methyl 4-[5-chloro-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylbenzoate
CID 176706576
methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 169304257

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate?
The IUPAC name of methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate (CID 168792695) is methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate is [H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1cnc(C)n1COCC[Si](C)(C)C.
What is the InChIKey of methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate?
The InChIKey is AEPKPEHLQKKBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4SSi/c1-14-20-12-17(21(14)13-25-10-11-27(3,4)5)26(19,23)16-8-6-15(7-9-16)18(22)24-2/h6-9,12,19H,10-11,13H2,1-5H3.
What are the key properties of methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate?
methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate has a molecular weight of 409.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate is sourced from PubChem (CID 168792695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).