5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one

C24H19FN2O2S — CID 5138592

IUPAC5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
SMILESO=C1C(=Cc2ccccc2)N=C(SCCOc2ccccc2)N1c1ccc(F)cc1
InChIInChI=1S/C24H19FN2O2S/c25-19-11-13-20(14-12-19)27-23(28)22(17-18-7-3-1-4-8-18)26-24(27)30-16-15-29-21-9-5-2-6-10-21/h1-14,17H,15-16H2
InChIKeyCSKWQQJTHIPNCX-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.38
Rot. Bonds6

About 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one

5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one (PubChem CID 5138592) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one.

Molecular Properties

Compound Name5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
PubChem CID5138592
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC Name5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
SMILESO=C1C(=Cc2ccccc2)N=C(SCCOc2ccccc2)N1c1ccc(F)cc1
InChIInChI=1S/C24H19FN2O2S/c25-19-11-13-20(14-12-19)27-23(28)22(17-18-7-3-1-4-8-18)26-24(27)30-16-15-29-21-9-5-2-6-10-21/h1-14,17H,15-16H2
InChIKeyCSKWQQJTHIPNCX-UHFFFAOYSA-N
XLogP5.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-benzylidene-2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 3882321
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 3961445
3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenoxy)ethylsulfanyl]imidazol-4-one
CID 3963368
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794
(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 35369958
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 4816419
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one?
The IUPAC name of 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one (CID 5138592) is 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one.
What is the SMILES notation for 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one?
The canonical SMILES for 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one is O=C1C(=Cc2ccccc2)N=C(SCCOc2ccccc2)N1c1ccc(F)cc1.
What is the InChIKey of 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one?
The InChIKey is CSKWQQJTHIPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c25-19-11-13-20(14-12-19)27-23(28)22(17-18-7-3-1-4-8-18)26-24(27)30-16-15-29-21-9-5-2-6-10-21/h1-14,17H,15-16H2.
What are the key properties of 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one?
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one has a molecular weight of 418.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one is sourced from PubChem (CID 5138592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).