methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate

C20H20N2O3S — CID 42795475

IUPACmethyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ncc(CO)n2Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O3S/c1-25-19(24)17-9-5-8-16(10-17)14-26-20-21-11-18(13-23)22(20)12-15-6-3-2-4-7-15/h2-11,23H,12-14H2,1H3
InChIKeySPIWPEOOYODRJN-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.50
Rot. Bonds7

About methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate

methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 42795475) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID42795475
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ncc(CO)n2Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O3S/c1-25-19(24)17-9-5-8-16(10-17)14-26-20-21-11-18(13-23)22(20)12-15-6-3-2-4-7-15/h2-11,23H,12-14H2,1H3
InChIKeySPIWPEOOYODRJN-UHFFFAOYSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42796977
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795387
[2-[(3-methoxyphenyl)methylsulfanyl]-3-(pyridin-4-ylmethyl)imidazol-4-yl]methanol
CID 3332733
[3-[(4-methylphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576195
[3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576484
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
[3-benzyl-2-(2-phenylethylsulfanyl)imidazol-4-yl]methanol
CID 22576278
[3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576301
2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571090
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate (CID 42795475) is methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2ncc(CO)n2Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is SPIWPEOOYODRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-25-19(24)17-9-5-8-16(10-17)14-26-20-21-11-18(13-23)22(20)12-15-6-3-2-4-7-15/h2-11,23H,12-14H2,1H3.
What are the key properties of methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 368.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 42795475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).