2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide

C23H24FN3O2S — CID 5034992

IUPAC2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2S/c1-3-7-16(2)25-21(28)15-30-23-26-20(14-17-8-5-4-6-9-17)22(29)27(23)19-12-10-18(24)11-13-19/h4-6,8-14,16H,3,7,15H2,1-2H3,(H,25,28)
InChIKeyPNQDSHQIUWSRLX-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.61
Rot. Bonds7

About 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide

2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide (PubChem CID 5034992) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
PubChem CID5034992
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O2S/c1-3-7-16(2)25-21(28)15-30-23-26-20(14-17-8-5-4-6-9-17)22(29)27(23)19-12-10-18(24)11-13-19/h4-6,8-14,16H,3,7,15H2,1-2H3,(H,25,28)
InChIKeyPNQDSHQIUWSRLX-UHFFFAOYSA-N
XLogP4.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.61
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-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 53294917
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 4007053
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3546595
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 5121727
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
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
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide (CID 5034992) is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The InChIKey is PNQDSHQIUWSRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-3-7-16(2)25-21(28)15-30-23-26-20(14-17-8-5-4-6-9-17)22(29)27(23)19-12-10-18(24)11-13-19/h4-6,8-14,16H,3,7,15H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide?
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide has a molecular weight of 425.53 g/mol, XLogP of 4.61, 7 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-pentan-2-ylacetamide is sourced from PubChem (CID 5034992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).