5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione

C27H20ClFN3OS+ — CID 176524217

IUPAC5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione
SMILESN=C=C1C(=S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN3OS/c28-20-10-13-23-18(15-20)5-4-14-32(23)25-24(17-8-11-21(29)12-9-17)22(16-30)26(34)31-27(25,33)19-6-2-1-3-7-19/h1-15,24-25,30,33H/p+1
InChIKeyIKNPLSRNSQWWRN-UHFFFAOYSA-O
MW489.00 g/mol
LogP5.20
Rot. Bonds3

About 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione

5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione (PubChem CID 176524217) has the molecular formula C27H20ClFN3OS+ and a molecular weight of 489.00 g/mol. Its IUPAC name is 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione.

Molecular Properties

Compound Name5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione
PubChem CID176524217
Molecular FormulaC27H20ClFN3OS+
Molecular Weight489.00 g/mol
Exact Mass488.10
IUPAC Name5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione
SMILESN=C=C1C(=S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN3OS/c28-20-10-13-23-18(15-20)5-4-14-32(23)25-24(17-8-11-21(29)12-9-17)22(16-30)26(34)31-27(25,33)19-6-2-1-3-7-19/h1-15,24-25,30,33H/p+1
InChIKeyIKNPLSRNSQWWRN-UHFFFAOYSA-O
XLogP5.20
TPSA59.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-(6-chloroquinolin-1-ium-1-yl)-2-hydroxy-2-phenyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4618444
1-(3-Chlorophenyl)-2-(2-quinolin-4-ylethylamino)ethanol
CID 44213512
(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5284721
3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3707129
5-(6-Chloroquinolinium-1-yl)-3-cyano-4-(4-fluorophenyl)-6-hydroxy-6-phenyl-1,4,5,6-tetrahydropyridine-2-thiolate
CID 4618445
(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 5284722
2-[(6-Chloroquinolin-8-yl)methylamino]-1-(4-fluorophenyl)ethanol
CID 110891336
2-[(6-Chloroquinolin-8-yl)methylamino]-1-(2-fluorophenyl)ethanol
CID 112307485
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide
CID 169545505
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide
CID 172868588
4-(3-Fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione
CID 176517444
(4S,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-yl-6-phenylpiperidine-2-thione
CID 176518803

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione?
The IUPAC name of 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione (CID 176524217) is 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione.
What is the SMILES notation for 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione?
The canonical SMILES for 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione is N=C=C1C(=S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1ccc(F)cc1.
What is the InChIKey of 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione?
The InChIKey is IKNPLSRNSQWWRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H19ClFN3OS/c28-20-10-13-23-18(15-20)5-4-14-32(23)25-24(17-8-11-21(29)12-9-17)22(16-30)26(34)31-27(25,33)19-6-2-1-3-7-19/h1-15,24-25,30,33H/p+1.
What are the key properties of 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione?
5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione has a molecular weight of 489.00 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenylpiperidine-2-thione is sourced from PubChem (CID 176524217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).