5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one

C24H16F4N2OS — CID 3921890

IUPAC5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
SMILESO=C1C(=Cc2ccccc2)N=C(SCc2cccc(C(F)(F)F)c2)N1c1ccc(F)cc1
InChIInChI=1S/C24H16F4N2OS/c25-19-9-11-20(12-10-19)30-22(31)21(14-16-5-2-1-3-6-16)29-23(30)32-15-17-7-4-8-18(13-17)24(26,27)28/h1-14H,15H2
InChIKeyFXRDWBDPVLUQLI-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.52
Rot. Bonds4

About 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one

5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one (PubChem CID 3921890) has the molecular formula C24H16F4N2OS and a molecular weight of 456.46 g/mol. Its IUPAC name is 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one.

Molecular Properties

Compound Name5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
PubChem CID3921890
Molecular FormulaC24H16F4N2OS
Molecular Weight456.46 g/mol
Exact Mass456.09
IUPAC Name5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
SMILESO=C1C(=Cc2ccccc2)N=C(SCc2cccc(C(F)(F)F)c2)N1c1ccc(F)cc1
InChIInChI=1S/C24H16F4N2OS/c25-19-9-11-20(12-10-19)30-22(31)21(14-16-5-2-1-3-6-16)29-23(30)32-15-17-7-4-8-18(13-17)24(26,27)28/h1-14H,15H2
InChIKeyFXRDWBDPVLUQLI-UHFFFAOYSA-N
XLogP6.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The IUPAC name of 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one (CID 3921890) is 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one.
What is the SMILES notation for 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The canonical SMILES for 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is O=C1C(=Cc2ccccc2)N=C(SCc2cccc(C(F)(F)F)c2)N1c1ccc(F)cc1.
What is the InChIKey of 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
The InChIKey is FXRDWBDPVLUQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N2OS/c25-19-9-11-20(12-10-19)30-22(31)21(14-16-5-2-1-3-6-16)29-23(30)32-15-17-7-4-8-18(13-17)24(26,27)28/h1-14H,15H2.
What are the key properties of 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one?
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one has a molecular weight of 456.46 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 3921890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).