(5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one

C25H19FN2O3S — CID 2722596

IUPAC(5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one
SMILESCOc1ccc(C(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H19FN2O3S/c1-31-21-13-9-18(10-14-21)23(29)16-32-25-27-22(15-17-7-11-19(26)12-8-17)24(30)28(25)20-5-3-2-4-6-20/h2-15H,16H2,1H3/b22-15+
InChIKeyLKLWOAVYWWUNIR-PXLXIMEGSA-N
MW446.50 g/mol
LogP5.19
Rot. Bonds6

About (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one

(5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one (PubChem CID 2722596) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one
PubChem CID2722596
Molecular FormulaC25H19FN2O3S
Molecular Weight446.50 g/mol
Exact Mass446.11
IUPAC Name(5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one
SMILESCOc1ccc(C(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H19FN2O3S/c1-31-21-13-9-18(10-14-21)23(29)16-32-25-27-22(15-17-7-11-19(26)12-8-17)24(30)28(25)20-5-3-2-4-6-20/h2-15H,16H2,1H3/b22-15+
InChIKeyLKLWOAVYWWUNIR-PXLXIMEGSA-N
XLogP5.19
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.19
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 (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
The IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one (CID 2722596) is (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one.
What is the SMILES notation for (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
The canonical SMILES for (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one is COc1ccc(C(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
The InChIKey is LKLWOAVYWWUNIR-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c1-31-21-13-9-18(10-14-21)23(29)16-32-25-27-22(15-17-7-11-19(26)12-8-17)24(30)28(25)20-5-3-2-4-6-20/h2-15H,16H2,1H3/b22-15+.
What are the key properties of (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
(5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one has a molecular weight of 446.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-fluorophenyl)methylidene]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one is sourced from PubChem (CID 2722596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).