1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one

C22H24N2O3S — CID 24579904

IUPAC1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CSc2nccn2-c2cccc(C)c2)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-21(26)17-7-9-20(10-8-17)27-14-19(25)15-28-22-23-11-12-24(22)18-6-4-5-16(2)13-18/h4-13,19,25H,3,14-15H2,1-2H3
InChIKeySZYSZLLYBQITPN-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.31
Rot. Bonds9

About 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one

1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one (PubChem CID 24579904) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one
PubChem CID24579904
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CSc2nccn2-c2cccc(C)c2)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-21(26)17-7-9-20(10-8-17)27-14-19(25)15-28-22-23-11-12-24(22)18-6-4-5-16(2)13-18/h4-13,19,25H,3,14-15H2,1-2H3
InChIKeySZYSZLLYBQITPN-UHFFFAOYSA-N
XLogP4.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24579905
(2R)-1-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-3-pyrazol-1-ylpropan-2-ol
CID 99773691
N-[2-(4-ethoxyphenoxy)ethyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40670318
2-ethylsulfanyl-1-(3-methylphenyl)imidazole
CID 52557983
[4-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetyl]phenyl]urea
CID 33298924
1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 24661190
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
(2S)-1-(4-fluorophenoxy)-3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropan-2-ol
CID 39972873
1-(4-fluorophenoxy)-3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropan-2-ol
CID 42896633
1-(2-fluorophenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 33298554
2-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 40665507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one (CID 24579904) is 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)CSc2nccn2-c2cccc(C)c2)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one?
The InChIKey is SZYSZLLYBQITPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-21(26)17-7-9-20(10-8-17)27-14-19(25)15-28-22-23-11-12-24(22)18-6-4-5-16(2)13-18/h4-13,19,25H,3,14-15H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one?
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one has a molecular weight of 396.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]phenyl]propan-1-one is sourced from PubChem (CID 24579904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).