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

C16H20N2O4S — CID 7115154

IUPACmethyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOCCn1c(CO)cnc1SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O4S/c1-21-7-6-18-14(10-19)9-17-16(18)23-11-12-4-3-5-13(8-12)15(20)22-2/h3-5,8-9,19H,6-7,10-11H2,1-2H3
InChIKeyMZJOZHZEAHOSNT-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.10
Rot. Bonds8

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

methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 7115154) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID7115154
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOCCn1c(CO)cnc1SCc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O4S/c1-21-7-6-18-14(10-19)9-17-16(18)23-11-12-4-3-5-13(8-12)15(20)22-2/h3-5,8-9,19H,6-7,10-11H2,1-2H3
InChIKeyMZJOZHZEAHOSNT-UHFFFAOYSA-N
XLogP2.10
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795475
methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 42796977
[3-(3-methoxypropyl)-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 42795516
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571090
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795387
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115302
[2-[(3-methoxyphenyl)methylsulfanyl]-3-(pyridin-4-ylmethyl)imidazol-4-yl]methanol
CID 3332733

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate (CID 7115154) is methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate is COCCn1c(CO)cnc1SCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is MZJOZHZEAHOSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-21-7-6-18-14(10-19)9-17-16(18)23-11-12-4-3-5-13(8-12)15(20)22-2/h3-5,8-9,19H,6-7,10-11H2,1-2H3.
What are the key properties of methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 336.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7115154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).