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

C16H20N2O4S — CID 42796977

IUPACmethyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ncc(CO)n2CC(C)O)c1
InChIInChI=1S/C16H20N2O4S/c1-11(20)8-18-14(9-19)7-17-16(18)23-10-12-4-3-5-13(6-12)15(21)22-2/h3-7,11,19-20H,8-10H2,1-2H3
InChIKeyDZHUSPMOKANNKI-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.84
Rot. Bonds7

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

methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 42796977) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID42796977
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ncc(CO)n2CC(C)O)c1
InChIInChI=1S/C16H20N2O4S/c1-11(20)8-18-14(9-19)7-17-16(18)23-10-12-4-3-5-13(6-12)15(21)22-2/h3-7,11,19-20H,8-10H2,1-2H3
InChIKeyDZHUSPMOKANNKI-UHFFFAOYSA-N
XLogP1.84
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate with MolForge

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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-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795387
methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115302
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571090
[3-(3-methoxypropyl)-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 42795516
methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
[2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)imidazol-4-yl]methanol
CID 42764227
[2-[(3-methoxyphenyl)methylsulfanyl]-3-(pyridin-4-ylmethyl)imidazol-4-yl]methanol
CID 3332733
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate (CID 42796977) is methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2ncc(CO)n2CC(C)O)c1.
What is the InChIKey of methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is DZHUSPMOKANNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(20)8-18-14(9-19)7-17-16(18)23-10-12-4-3-5-13(6-12)15(21)22-2/h3-7,11,19-20H,8-10H2,1-2H3.
What are the key properties of methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 336.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(hydroxymethyl)-1-(2-hydroxypropyl)imidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 42796977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).