[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone

C19H15Cl2FN2OS2 — CID 21422356

IUPAC[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone
SMILESO=C(SCc1ccc(F)cc1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2OS2/c20-14-3-6-16(17(21)9-14)18(10-24-8-7-23-12-24)27-19(25)26-11-13-1-4-15(22)5-2-13/h1-9,12,18H,10-11H2
InChIKeyZHTAZSZBTYBTPY-UHFFFAOYSA-N
MW441.38 g/mol
LogP6.86
Rot. Bonds6

About [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone

[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone (PubChem CID 21422356) has the molecular formula C19H15Cl2FN2OS2 and a molecular weight of 441.38 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone
PubChem CID21422356
Molecular FormulaC19H15Cl2FN2OS2
Molecular Weight441.38 g/mol
Exact Mass440.00
IUPAC Name[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone
SMILESO=C(SCc1ccc(F)cc1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN2OS2/c20-14-3-6-16(17(21)9-14)18(10-24-8-7-23-12-24)27-19(25)26-11-13-1-4-15(22)5-2-13/h1-9,12,18H,10-11H2
InChIKeyZHTAZSZBTYBTPY-UHFFFAOYSA-N
XLogP6.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone (CID 21422356) is [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone is O=C(SCc1ccc(F)cc1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone?
The InChIKey is ZHTAZSZBTYBTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2OS2/c20-14-3-6-16(17(21)9-14)18(10-24-8-7-23-12-24)27-19(25)26-11-13-1-4-15(22)5-2-13/h1-9,12,18H,10-11H2.
What are the key properties of [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone?
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone has a molecular weight of 441.38 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]sulfanyl-[(4-fluorophenyl)methylsulfanyl]methanone is sourced from PubChem (CID 21422356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).