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

C24H16F2N4O4S — CID 3546595

IUPAC2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESO=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16F2N4O4S/c25-16-6-9-18(10-7-16)29-23(32)20(12-15-4-2-1-3-5-15)28-24(29)35-14-22(31)27-19-11-8-17(26)13-21(19)30(33)34/h1-13H,14H2,(H,27,31)
InChIKeyUEPSJSWACXUQOT-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.99
Rot. Bonds6

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

2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide (PubChem CID 3546595) has the molecular formula C24H16F2N4O4S and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
PubChem CID3546595
Molecular FormulaC24H16F2N4O4S
Molecular Weight494.48 g/mol
Exact Mass494.09
IUPAC Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESO=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16F2N4O4S/c25-16-6-9-18(10-7-16)29-23(32)20(12-15-4-2-1-3-5-15)28-24(29)35-14-22(31)27-19-11-8-17(26)13-21(19)30(33)34/h1-13H,14H2,(H,27,31)
InChIKeyUEPSJSWACXUQOT-UHFFFAOYSA-N
XLogP4.99
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 5121727
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
N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 53294917
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-methylcyclohexyl)acetamide
CID 4007053
N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 16796688
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-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 16544033

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide (CID 3546595) is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide is O=C(CSC1=NC(=Cc2ccccc2)C(=O)N1c1ccc(F)cc1)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide?
The InChIKey is UEPSJSWACXUQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O4S/c25-16-6-9-18(10-7-16)29-23(32)20(12-15-4-2-1-3-5-15)28-24(29)35-14-22(31)27-19-11-8-17(26)13-21(19)30(33)34/h1-13H,14H2,(H,27,31).
What are the key properties of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide?
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide has a molecular weight of 494.48 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 3546595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).