(4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride

C22H20ClFN2S — CID 68567332

IUPAC(4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.Fc1ccccc1CSC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H19FN2S.ClH/c23-19-14-8-7-13-18(19)15-26-22-24-20(16-9-3-1-4-10-16)21(25-22)17-11-5-2-6-12-17;/h1-14,20-21H,15H2,(H,24,25);1H/t20-,21+;
InChIKeyWBMIXUJTBHZJBS-XKFLBXONSA-N
MW398.93 g/mol
LogP5.92
Rot. Bonds4

About (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride

(4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 68567332) has the molecular formula C22H20ClFN2S and a molecular weight of 398.93 g/mol. Its IUPAC name is (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name(4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID68567332
Molecular FormulaC22H20ClFN2S
Molecular Weight398.93 g/mol
Exact Mass398.10
IUPAC Name(4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.Fc1ccccc1CSC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H19FN2S.ClH/c23-19-14-8-7-13-18(19)15-26-22-24-20(16-9-3-1-4-10-16)21(25-22)17-11-5-2-6-12-17;/h1-14,20-21H,15H2,(H,24,25);1H/t20-,21+;
InChIKeyWBMIXUJTBHZJBS-XKFLBXONSA-N
XLogP5.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride (CID 68567332) is (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride is Cl.Fc1ccccc1CSC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.
What is the InChIKey of (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is WBMIXUJTBHZJBS-XKFLBXONSA-N. The full InChI is InChI=1S/C22H19FN2S.ClH/c23-19-14-8-7-13-18(19)15-26-22-24-20(16-9-3-1-4-10-16)21(25-22)17-11-5-2-6-12-17;/h1-14,20-21H,15H2,(H,24,25);1H/t20-,21+;.
What are the key properties of (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride?
(4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 68567332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).