2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide

C25H16ClFN4O2S — CID 5121727

IUPAC2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CSC2=NC(=Cc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H16ClFN4O2S/c26-21-13-19(9-6-17(21)14-28)29-23(32)15-34-25-30-22(12-16-4-2-1-3-5-16)24(33)31(25)20-10-7-18(27)8-11-20/h1-13H,15H2,(H,29,32)
InChIKeyUUQWFGWXFGLRMN-UHFFFAOYSA-N
MW490.95 g/mol
LogP5.47
Rot. Bonds5

About 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide

2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide (PubChem CID 5121727) has the molecular formula C25H16ClFN4O2S and a molecular weight of 490.95 g/mol. Its IUPAC name is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
PubChem CID5121727
Molecular FormulaC25H16ClFN4O2S
Molecular Weight490.95 g/mol
Exact Mass490.07
IUPAC Name2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CSC2=NC(=Cc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H16ClFN4O2S/c26-21-13-19(9-6-17(21)14-28)29-23(32)15-34-25-30-22(12-16-4-2-1-3-5-16)24(33)31(25)20-10-7-18(27)8-11-20/h1-13H,15H2,(H,29,32)
InChIKeyUUQWFGWXFGLRMN-UHFFFAOYSA-N
XLogP5.47
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(4-fluoro-2-nitrophenyl)acetamide
CID 3546595
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
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-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058775
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
2-[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058774
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26688998
N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 19058793

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide?
The IUPAC name of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide (CID 5121727) is 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide?
The canonical SMILES for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)CSC2=NC(=Cc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide?
The InChIKey is UUQWFGWXFGLRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4O2S/c26-21-13-19(9-6-17(21)14-28)29-23(32)15-34-25-30-22(12-16-4-2-1-3-5-16)24(33)31(25)20-10-7-18(27)8-11-20/h1-13H,15H2,(H,29,32).
What are the key properties of 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide?
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide has a molecular weight of 490.95 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide is sourced from PubChem (CID 5121727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).