methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate

C24H19FN2O4S — CID 55604233

IUPACmethyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)o1
InChIInChI=1S/C24H19FN2O4S/c1-15(20-12-13-21(31-20)23(29)30-2)32-24-26-19(14-16-6-4-3-5-7-16)22(28)27(24)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b19-14-
InChIKeyJBWDFHSGJTYDQR-RGEXLXHISA-N
MW450.49 g/mol
LogP5.44
Rot. Bonds5

About methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate

methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate (PubChem CID 55604233) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate
PubChem CID55604233
Molecular FormulaC24H19FN2O4S
Molecular Weight450.49 g/mol
Exact Mass450.10
IUPAC Namemethyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)o1
InChIInChI=1S/C24H19FN2O4S/c1-15(20-12-13-21(31-20)23(29)30-2)32-24-26-19(14-16-6-4-3-5-7-16)22(28)27(24)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b19-14-
InChIKeyJBWDFHSGJTYDQR-RGEXLXHISA-N
XLogP5.44
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 6214794
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5034992
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 25484657
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 24527106
5-benzylidene-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 4816419
methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate
CID 21232623
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383
5-benzylidene-3-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazol-4-one
CID 5138592
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
5-benzylidene-2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)imidazol-4-one
CID 3882321

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate (CID 55604233) is methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)SC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)o1.
What is the InChIKey of methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate?
The InChIKey is JBWDFHSGJTYDQR-RGEXLXHISA-N. The full InChI is InChI=1S/C24H19FN2O4S/c1-15(20-12-13-21(31-20)23(29)30-2)32-24-26-19(14-16-6-4-3-5-7-16)22(28)27(24)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b19-14-.
What are the key properties of methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate?
methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 55604233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).