1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol

C22H26N2O2S — CID 157184739

IUPAC1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
SMILESC=S(C)(=O)Cc1cccc(Cn2cnc(-c3ccccc3)c2CC(C)O)c1
InChIInChI=1S/C22H26N2O2S/c1-17(25)12-21-22(20-10-5-4-6-11-20)23-16-24(21)14-18-8-7-9-19(13-18)15-27(2,3)26/h4-11,13,16-17,25H,2,12,14-15H2,1,3H3
InChIKeyRKGIACVTOVSHTG-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.37
Rot. Bonds7

About 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol

1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol (PubChem CID 157184739) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
PubChem CID157184739
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
SMILESC=S(C)(=O)Cc1cccc(Cn2cnc(-c3ccccc3)c2CC(C)O)c1
InChIInChI=1S/C22H26N2O2S/c1-17(25)12-21-22(20-10-5-4-6-11-20)23-16-24(21)14-18-8-7-9-19(13-18)15-27(2,3)26/h4-11,13,16-17,25H,2,12,14-15H2,1,3H3
InChIKeyRKGIACVTOVSHTG-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[3-(2-methylprop-2-enyl)phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
CID 157184738
2-[3-[(3-acetamidophenyl)methyl]-5-benzylimidazol-4-yl]acetamide;bis(2-[5-benzyl-3-[[3-(methanesulfonamido)phenyl]methyl]imidazol-4-yl]acetamide);N-ethyl-2-[3-[[5-(2-hydroxypropyl)-4-phenylimidazol-1-yl]methyl]phenyl]acetamide;methyl N-[3-[[5-(2-amino-2-oxoethyl)-4-benzylimidazol-1-yl]methyl]phenyl]carbamate;bis(1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol);1-[3-[[3-(2-methylprop-2-enyl)phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol
CID 157184737
3-[(5-ethyl-4-phenylimidazol-1-yl)methyl]phenol
CID 158313902
3-[[5-(2-hydroxypropyl)-4-(2-methylpyrazol-3-yl)imidazol-1-yl]methyl]phenol
CID 134376608
3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol
CID 153412254
4-(4-chlorophenyl)-1-[(3-phenylphenyl)methyl]-5-propylimidazole
CID 53312404
3-[[5-(2-aminoprop-2-enyl)-4-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazol-1-yl]methyl]phenol;4-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]butan-2-one;3-[[4-benzyl-5-(2-methylpropyl)imidazol-1-yl]methyl]phenol;2-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]acetamide;4-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]butan-2-one;3-[[5-(2-hydroxypropyl)-4-(5-methyl-1H-pyrazol-4-yl)imidazol-1-yl]methyl]phenol
CID 160849119
5-[(2S)-2-(5-methylfuran-2-yl)propyl]-1-(2-methylsulfonylethyl)-4-phenylimidazole
CID 95137551
N-(3-benzyl-5-phenylimidazol-4-yl)acetamide
CID 166206532
5-[(2-methyl-1,3-dioxol-2-yl)methyl]-4-phenyl-1-[(3-phenylmethoxyphenyl)methyl]imidazole
CID 167440285
3-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]-5-methylidenepyrrol-2-one
CID 157220285
CID 158341454
CID 158341454

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol?
The IUPAC name of 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol (CID 157184739) is 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol.
What is the SMILES notation for 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol?
The canonical SMILES for 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol is C=S(C)(=O)Cc1cccc(Cn2cnc(-c3ccccc3)c2CC(C)O)c1.
What is the InChIKey of 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol?
The InChIKey is RKGIACVTOVSHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-17(25)12-21-22(20-10-5-4-6-11-20)23-16-24(21)14-18-8-7-9-19(13-18)15-27(2,3)26/h4-11,13,16-17,25H,2,12,14-15H2,1,3H3.
What are the key properties of 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol?
1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol has a molecular weight of 382.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-5-phenylimidazol-4-yl]propan-2-ol is sourced from PubChem (CID 157184739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).