(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one

C23H21FN4O2S — CID 24651631

IUPAC(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
SMILESCCCCc1noc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN4O2S/c1-2-3-9-20-26-21(30-27-20)15-31-23-25-19(14-16-7-5-4-6-8-16)22(29)28(23)18-12-10-17(24)11-13-18/h4-8,10-14H,2-3,9,15H2,1H3/b19-14-
InChIKeySTXKTMMNSXEXMO-RGEXLXHISA-N
MW436.51 g/mol
LogP5.23
Rot. Bonds7

About (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one

(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 24651631) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
PubChem CID24651631
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
SMILESCCCCc1noc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN4O2S/c1-2-3-9-20-26-21(30-27-20)15-31-23-25-19(14-16-7-5-4-6-8-16)22(29)28(23)18-12-10-17(24)11-13-18/h4-8,10-14H,2-3,9,15H2,1H3/b19-14-
InChIKeySTXKTMMNSXEXMO-RGEXLXHISA-N
XLogP5.23
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 35369958
(5Z)-2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-benzylidene-3-(4-fluorophenyl)imidazol-4-one
CID 42903740
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592
2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 16544031
5-benzylidene-2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 3882321
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 24527106
(5E)-5-[(3,4-dichlorophenyl)methylidene]-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(2-fluorophenyl)imidazol-4-one
CID 60565059
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (CID 24651631) is (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is CCCCc1noc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)n1.
What is the InChIKey of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The InChIKey is STXKTMMNSXEXMO-RGEXLXHISA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-2-3-9-20-26-21(30-27-20)15-31-23-25-19(14-16-7-5-4-6-8-16)22(29)28(23)18-12-10-17(24)11-13-18/h4-8,10-14H,2-3,9,15H2,1H3/b19-14-.
What are the key properties of (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 436.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 24651631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).