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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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).