2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole

C18H17FN2OS — CID 18569181

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole
SMILESCOc1ccc(-c2cnc(SCc3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C18H17FN2OS/c1-21-17(14-5-9-16(22-2)10-6-14)11-20-18(21)23-12-13-3-7-15(19)8-4-13/h3-11H,12H2,1-2H3
InChIKeyCSLCRAXCEHNXNT-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.53
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole

2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole (PubChem CID 18569181) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole
PubChem CID18569181
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole
SMILESCOc1ccc(-c2cnc(SCc3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C18H17FN2OS/c1-21-17(14-5-9-16(22-2)10-6-14)11-20-18(21)23-12-13-3-7-15(19)8-4-13/h3-11H,12H2,1-2H3
InChIKeyCSLCRAXCEHNXNT-UHFFFAOYSA-N
XLogP4.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole (CID 18569181) is 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole is COc1ccc(-c2cnc(SCc3ccc(F)cc3)n2C)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole?
The InChIKey is CSLCRAXCEHNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-21-17(14-5-9-16(22-2)10-6-14)11-20-18(21)23-12-13-3-7-15(19)8-4-13/h3-11H,12H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole?
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole has a molecular weight of 328.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylimidazole is sourced from PubChem (CID 18569181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).