methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate

C25H19FN2O3S — CID 6103638

IUPACmethyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN2O3S/c1-31-24(30)19-9-7-18(8-10-19)16-32-25-27-22(15-17-5-3-2-4-6-17)23(29)28(25)21-13-11-20(26)12-14-21/h2-15H,16H2,1H3/b22-15-
InChIKeyBNQZVLUGFOGZGB-JCMHNJIXSA-N
MW446.50 g/mol
LogP5.29
Rot. Bonds5

About methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 6103638) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID6103638
Molecular FormulaC25H19FN2O3S
Molecular Weight446.50 g/mol
Exact Mass446.11
IUPAC Namemethyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN2O3S/c1-31-24(30)19-9-7-18(8-10-19)16-32-25-27-22(15-17-5-3-2-4-6-17)23(29)28(25)21-13-11-20(26)12-14-21/h2-15H,16H2,1H3/b22-15-
InChIKeyBNQZVLUGFOGZGB-JCMHNJIXSA-N
XLogP5.29
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate (CID 6103638) is methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is BNQZVLUGFOGZGB-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c1-31-24(30)19-9-7-18(8-10-19)16-32-25-27-22(15-17-5-3-2-4-6-17)23(29)28(25)21-13-11-20(26)12-14-21/h2-15H,16H2,1H3/b22-15-.
What are the key properties of methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 446.50 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 6103638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).