1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole

C24H27ClFN3OS — CID 24897728

IUPAC1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole
SMILESCOc1ccc(F)cc1-c1cnc(SCCCCN2CCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClFN3OS/c1-30-23-11-8-19(26)16-21(23)22-17-27-24(29(22)20-9-6-18(25)7-10-20)31-15-5-4-14-28-12-2-3-13-28/h6-11,16-17H,2-5,12-15H2,1H3
InChIKeyKTSUELGAOVKMRN-UHFFFAOYSA-N
MW460.02 g/mol
LogP6.31
Rot. Bonds9

About 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole

1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole (PubChem CID 24897728) has the molecular formula C24H27ClFN3OS and a molecular weight of 460.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole
PubChem CID24897728
Molecular FormulaC24H27ClFN3OS
Molecular Weight460.02 g/mol
Exact Mass459.15
IUPAC Name1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole
SMILESCOc1ccc(F)cc1-c1cnc(SCCCCN2CCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClFN3OS/c1-30-23-11-8-19(26)16-21(23)22-17-27-24(29(22)20-9-6-18(25)7-10-20)31-15-5-4-14-28-12-2-3-13-28/h6-11,16-17H,2-5,12-15H2,1H3
InChIKeyKTSUELGAOVKMRN-UHFFFAOYSA-N
XLogP6.31
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(4-Methoxy-phenyl)-5-p-tolyl-2,3-dihydro-imidazo[2,1-b]thiazol-7-ium
CID 12005570
N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118577011
7-(4-Methoxyphenyl)-5-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
CID 770115
6-(4-Methoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-7-ium
CID 911689
5-(4-methoxyphenyl)-7-phenyl-3,7-dihydro-2H-imidazo[2,1-b][1,3]thiazol-4-ium
CID 913304
1-(4-Methoxyphenyl)-2-methylsulfanyl-4-phenylimidazole
CID 4133303
5-(4-Methoxy-phenyl)-7-phenyl-2,3-dihydro-imidazo[2,1-b]thiazol-7-ium
CID 12005604
6-(4-Chlorophenyl)-7-(4-ethoxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 16196015
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
CID 16238992
6-(4-Methoxy-phenyl)-7-phenyl-2,3-dihydro-imidazo[2,1-b]thiazol-7-ium
CID 16682256
6-(4-Chlorophenyl)-7-p-phenetyl-2,3-dihydroimidazo[2,1-b]thiazol-4-ium;bromide
CID 2400713
2-((5-(3,4-dichlorophenyl)-1-(4-(difluoromethoxy)phenyl)-1H-imidazol-2-yl)thio)-1-(pyrrolidin-1-yl)ethanone
CID 49672915

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole?
The IUPAC name of 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole (CID 24897728) is 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole is COc1ccc(F)cc1-c1cnc(SCCCCN2CCCC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole?
The InChIKey is KTSUELGAOVKMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3OS/c1-30-23-11-8-19(26)16-21(23)22-17-27-24(29(22)20-9-6-18(25)7-10-20)31-15-5-4-14-28-12-2-3-13-28/h6-11,16-17H,2-5,12-15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole?
1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole has a molecular weight of 460.02 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(5-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylbutylsulfanyl)imidazole is sourced from PubChem (CID 24897728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).