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

C25H16ClFN4O2S — CID 35369958

IUPAC(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
SMILESO=C1/C(=C\c2ccccc2)N=C(SCc2nnc(-c3ccccc3Cl)o2)N1c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN4O2S/c26-20-9-5-4-8-19(20)23-30-29-22(33-23)15-34-25-28-21(14-16-6-2-1-3-7-16)24(32)31(25)18-12-10-17(27)11-13-18/h1-14H,15H2/b21-14+
InChIKeyDGYXRFHPZMOBPP-KGENOOAVSA-N
MW490.95 g/mol
LogP6.21
Rot. Bonds5

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

(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (PubChem CID 35369958) has the molecular formula C25H16ClFN4O2S and a molecular weight of 490.95 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
PubChem CID35369958
Molecular FormulaC25H16ClFN4O2S
Molecular Weight490.95 g/mol
Exact Mass490.07
IUPAC Name(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
SMILESO=C1/C(=C\c2ccccc2)N=C(SCc2nnc(-c3ccccc3Cl)o2)N1c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN4O2S/c26-20-9-5-4-8-19(20)23-30-29-22(33-23)15-34-25-28-21(14-16-6-2-1-3-7-16)24(32)31(25)18-12-10-17(27)11-13-18/h1-14H,15H2/b21-14+
InChIKeyDGYXRFHPZMOBPP-KGENOOAVSA-N
XLogP6.21
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 56.21
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

(5Z)-3-[4-(difluoromethoxy)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]imidazol-4-one
CID 2416986
(5Z)-5-benzylidene-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 24651631
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
5-benzylidene-3-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-one
CID 3921890
5-benzylidene-2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 3882321
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794
5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 4816419
2-[[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 16544031
N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
CID 21233184
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105353798

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one (CID 35369958) is (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is O=C1/C(=C\c2ccccc2)N=C(SCc2nnc(-c3ccccc3Cl)o2)N1c1ccc(F)cc1.
What is the InChIKey of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
The InChIKey is DGYXRFHPZMOBPP-KGENOOAVSA-N. The full InChI is InChI=1S/C25H16ClFN4O2S/c26-20-9-5-4-8-19(20)23-30-29-22(33-23)15-34-25-28-21(14-16-6-2-1-3-7-16)24(32)31(25)18-12-10-17(27)11-13-18/h1-14H,15H2/b21-14+.
What are the key properties of (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one?
(5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one has a molecular weight of 490.95 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 35369958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).