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

C22H16FN4OS+ — CID 176518450

IUPAC(3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)[C@H]([n+]2ccc(-c3ccncc3)cc2)[C@H]1c1ccc(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/t19-,20+/m0/s1
InChIKeyLFHJZAPWUXELFF-VQTJNVASSA-O
MW403.46 g/mol
LogP3.13
Rot. Bonds3

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

(3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one (PubChem CID 176518450) has the molecular formula C22H16FN4OS+ and a molecular weight of 403.46 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
PubChem CID176518450
Molecular FormulaC22H16FN4OS+
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
SMILESN=C=C1C(=S)NC(=O)[C@H]([n+]2ccc(-c3ccncc3)cc2)[C@H]1c1ccc(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/t19-,20+/m0/s1
InChIKeyLFHJZAPWUXELFF-VQTJNVASSA-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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Related Compounds

4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176518452
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
prop-2-enyl 5-(iminomethylidene)-2-methyl-4-pyridin-4-yl-6-sulfanylidene-1,4-dihydropyridine-3-carboxylate
CID 176529217
(3R,4S)-4-(4-fluorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110959
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
1-[1-(4-fluorophenyl)-4-pyridin-4-ylpyridin-1-ium-2-yl]ethylphosphonic acid
CID 67340028
4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-3-(iminomethylidene)-5-(4-methylpyridin-1-ium-1-yl)piperidine-2-thione
CID 176523750

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one (CID 176518450) is (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for (3R,4S)-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@H]([n+]2ccc(-c3ccncc3)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
The InChIKey is LFHJZAPWUXELFF-VQTJNVASSA-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/t19-,20+/m0/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one?
(3R,4S)-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 (3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 176518450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).