4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine

C21H15ClFN3S — CID 11732012

IUPAC4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine
SMILESFc1ccc(-c2[nH]c(SCc3ccccc3)nc2-c2ccnc(Cl)c2)cc1
InChIInChI=1S/C21H15ClFN3S/c22-18-12-16(10-11-24-18)20-19(15-6-8-17(23)9-7-15)25-21(26-20)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)
InChIKeyXAASQGKUADHAGH-UHFFFAOYSA-N
MW395.89 g/mol
LogP6.22
Rot. Bonds5

About 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine

4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine (PubChem CID 11732012) has the molecular formula C21H15ClFN3S and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine.

Molecular Properties

Compound Name4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine
PubChem CID11732012
Molecular FormulaC21H15ClFN3S
Molecular Weight395.89 g/mol
Exact Mass395.07
IUPAC Name4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine
SMILESFc1ccc(-c2[nH]c(SCc3ccccc3)nc2-c2ccnc(Cl)c2)cc1
InChIInChI=1S/C21H15ClFN3S/c22-18-12-16(10-11-24-18)20-19(15-6-8-17(23)9-7-15)25-21(26-20)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)
InChIKeyXAASQGKUADHAGH-UHFFFAOYSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine?
The IUPAC name of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine (CID 11732012) is 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine.
What is the SMILES notation for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine?
The canonical SMILES for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine is Fc1ccc(-c2[nH]c(SCc3ccccc3)nc2-c2ccnc(Cl)c2)cc1.
What is the InChIKey of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine?
The InChIKey is XAASQGKUADHAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3S/c22-18-12-16(10-11-24-18)20-19(15-6-8-17(23)9-7-15)25-21(26-20)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26).
What are the key properties of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine?
4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine has a molecular weight of 395.89 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-chloropyridine is sourced from PubChem (CID 11732012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).