1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole

C18H17FN2OS — CID 39952603

IUPAC1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole
SMILESCOCSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H17FN2OS/c1-22-13-23-18-20-11-17(15-7-9-16(19)10-8-15)21(18)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyJSUODSZVABWJAH-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.43
Rot. Bonds6

About 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole

1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole (PubChem CID 39952603) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole.

Molecular Properties

Compound Name1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole
PubChem CID39952603
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole
SMILESCOCSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H17FN2OS/c1-22-13-23-18-20-11-17(15-7-9-16(19)10-8-15)21(18)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyJSUODSZVABWJAH-UHFFFAOYSA-N
XLogP4.43
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole?
The IUPAC name of 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole (CID 39952603) is 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole.
What is the SMILES notation for 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole?
The canonical SMILES for 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole is COCSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole?
The InChIKey is JSUODSZVABWJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-22-13-23-18-20-11-17(15-7-9-16(19)10-8-15)21(18)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3.
What are the key properties of 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole?
1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole has a molecular weight of 328.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-fluorophenyl)-2-(methoxymethylsulfanyl)imidazole is sourced from PubChem (CID 39952603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).