4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one

C22H16FN4OS+ — CID 176518452

IUPAC4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)C([n+]2ccc(-c3ccncc3)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H15FN4OS/c23-17-3-1-16(2-4-17)19-18(13-24)22(29)26-21(28)20(19)27-11-7-15(8-12-27)14-5-9-25-10-6-14/h1-12,19-20,24H/p+1
InChIKeyLFHJZAPWUXELFF-UHFFFAOYSA-O
MW403.46 g/mol
LogP3.13
Rot. Bonds3

About 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one

4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one (PubChem CID 176518452) has the molecular formula C22H16FN4OS+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
PubChem CID176518452
Molecular FormulaC22H16FN4OS+
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)C([n+]2ccc(-c3ccncc3)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C22H15FN4OS/c23-17-3-1-16(2-4-17)19-18(13-24)22(29)26-21(28)20(19)27-11-7-15(8-12-27)14-5-9-25-10-6-14/h1-12,19-20,24H/p+1
InChIKeyLFHJZAPWUXELFF-UHFFFAOYSA-O
XLogP3.13
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The IUPAC name of 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one (CID 176518452) is 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one is N=C=C1C(=S)NC(=O)C([n+]2ccc(-c3ccncc3)cc2)C1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The InChIKey is LFHJZAPWUXELFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15FN4OS/c23-17-3-1-16(2-4-17)19-18(13-24)22(29)26-21(28)20(19)27-11-7-15(8-12-27)14-5-9-25-10-6-14/h1-12,19-20,24H/p+1.
What are the key properties of 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one has a molecular weight of 403.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 176518452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).