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'}

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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).