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

C18H22N2O4S — CID 7115302

IUPACmethyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncc(CO)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C18H22N2O4S/c1-23-17(22)14-6-4-13(5-7-14)12-25-18-19-9-15(11-21)20(18)10-16-3-2-8-24-16/h4-7,9,16,21H,2-3,8,10-12H2,1H3/t16-/m1/s1
InChIKeyCWDDWZLEHRHIIP-MRXNPFEDSA-N
MW362.45 g/mol
LogP2.63
Rot. Bonds7

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

methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 7115302) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID7115302
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncc(CO)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C18H22N2O4S/c1-23-17(22)14-6-4-13(5-7-14)12-25-18-19-9-15(11-21)20(18)10-16-3-2-8-24-16/h4-7,9,16,21H,2-3,8,10-12H2,1H3/t16-/m1/s1
InChIKeyCWDDWZLEHRHIIP-MRXNPFEDSA-N
XLogP2.63
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7115918
methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795387
methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
CID 156856893
methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate
CID 4856974
methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42796977
methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4608179
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate
CID 18267471
N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 78763866
methyl 5-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanylmethyl]furan-2-carboxylate
CID 2560959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate (CID 7115302) is methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ncc(CO)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is CWDDWZLEHRHIIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-23-17(22)14-6-4-13(5-7-14)12-25-18-19-9-15(11-21)20(18)10-16-3-2-8-24-16/h4-7,9,16,21H,2-3,8,10-12H2,1H3/t16-/m1/s1.
What are the key properties of methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 362.45 g/mol, XLogP of 2.63, 7 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-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7115302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).