methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate

C15H15F3N2O3S — CID 42795536

IUPACmethyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(CO)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3S/c1-23-13(22)9-24-14-19-6-12(8-21)20(14)7-10-3-2-4-11(5-10)15(16,17)18/h2-6,21H,7-9H2,1H3
InChIKeyHKGIEBDSFNHGTO-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate

methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate (PubChem CID 42795536) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate
PubChem CID42795536
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Namemethyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(CO)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3S/c1-23-13(22)9-24-14-19-6-12(8-21)20(14)7-10-3-2-4-11(5-10)15(16,17)18/h2-6,21H,7-9H2,1H3
InChIKeyHKGIEBDSFNHGTO-UHFFFAOYSA-N
XLogP2.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(3-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795310
2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7218649
[3-butyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795463
2-[5-(hydroxymethyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]acetamide
CID 18571160
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
N-(3-acetamidophenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 24793674
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
[3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795353
N-(3,4-dimethoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576329
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 22576257
[3-benzyl-2-(2-phenylethylsulfanyl)imidazol-4-yl]methanol
CID 22576278
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate (CID 42795536) is methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate is COC(=O)CSc1ncc(CO)n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate?
The InChIKey is HKGIEBDSFNHGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-23-13(22)9-24-14-19-6-12(8-21)20(14)7-10-3-2-4-11(5-10)15(16,17)18/h2-6,21H,7-9H2,1H3.
What are the key properties of methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate?
methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate has a molecular weight of 360.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 42795536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).