methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate

C21H22N2O4S — CID 42795387

IUPACmethyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2OC)cc1
InChIInChI=1S/C21H22N2O4S/c1-26-19-6-4-3-5-17(19)12-23-18(13-24)11-22-21(23)28-14-15-7-9-16(10-8-15)20(25)27-2/h3-11,24H,12-14H2,1-2H3
InChIKeyUACZBTNODBWEHF-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.51
Rot. Bonds8

About methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 42795387) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID42795387
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2OC)cc1
InChIInChI=1S/C21H22N2O4S/c1-26-19-6-4-3-5-17(19)12-23-18(13-24)11-22-21(23)28-14-15-7-9-16(10-8-15)20(25)27-2/h3-11,24H,12-14H2,1-2H3
InChIKeyUACZBTNODBWEHF-UHFFFAOYSA-N
XLogP3.51
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate
CID 42795367
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115302
methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42796977
methyl 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2573651
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
[2-[(4-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 22576438
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
N-[(2-methoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288270
N-(3,4-dimethoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate (CID 42795387) is methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is UACZBTNODBWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-26-19-6-4-3-5-17(19)12-23-18(13-24)11-22-21(23)28-14-15-7-9-16(10-8-15)20(25)27-2/h3-11,24H,12-14H2,1-2H3.
What are the key properties of methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 398.48 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 42795387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).