2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C25H17F4N3O2S — CID 4645830

IUPAC2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H17F4N3O2S/c26-17-10-12-18(13-11-17)32-23(34)21(14-16-6-2-1-3-7-16)31-24(32)35-15-22(33)30-20-9-5-4-8-19(20)25(27,28)29/h1-14H,15H2,(H,30,33)
InChIKeyXNTKOQAOLHPPQE-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.96
Rot. Bonds5

About 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4645830) has the molecular formula C25H17F4N3O2S and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4645830
Molecular FormulaC25H17F4N3O2S
Molecular Weight499.49 g/mol
Exact Mass499.10
IUPAC Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H17F4N3O2S/c26-17-10-12-18(13-11-17)32-23(34)21(14-16-6-2-1-3-7-16)31-24(32)35-15-22(33)30-20-9-5-4-8-19(20)25(27,28)29/h1-14H,15H2,(H,30,33)
InChIKeyXNTKOQAOLHPPQE-UHFFFAOYSA-N
XLogP5.96
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3546595
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
2-[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969944
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 5121727
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 4877228
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2568032
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 4007053
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 53294917

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4645830) is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XNTKOQAOLHPPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O2S/c26-17-10-12-18(13-11-17)32-23(34)21(14-16-6-2-1-3-7-16)31-24(32)35-15-22(33)30-20-9-5-4-8-19(20)25(27,28)29/h1-14H,15H2,(H,30,33).
What are the key properties of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 499.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4645830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).