2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

C18H16FN3O3S — CID 4568924

IUPAC2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O3S/c19-15-6-4-13(5-7-15)11-17(23)21-9-8-20-18(21)26-12-14-2-1-3-16(10-14)22(24)25/h1-7,10H,8-9,11-12H2
InChIKeyOIUDCTRQMPUVRG-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.41
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 4568924) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID4568924
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O3S/c19-15-6-4-13(5-7-15)11-17(23)21-9-8-20-18(21)26-12-14-2-1-3-16(10-14)22(24)25/h1-7,10H,8-9,11-12H2
InChIKeyOIUDCTRQMPUVRG-UHFFFAOYSA-N
XLogP3.41
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(4-fluorophenyl)ethanone
CID 3669097
2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4256420
1-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(4-phenylphenyl)ethanone
CID 4095625
1-(4-fluorophenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148839
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5161843
(4-fluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4319518
(3-chlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4122046
(2,5-dichlorophenyl)-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4186222
2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4142310
[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 4199244
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-(3-methylphenyl)ethanone
CID 3412003
1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148836

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 4568924) is 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCN=C1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is OIUDCTRQMPUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c19-15-6-4-13(5-7-15)11-17(23)21-9-8-20-18(21)26-12-14-2-1-3-16(10-14)22(24)25/h1-7,10H,8-9,11-12H2.
What are the key properties of 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 373.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 4568924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).