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

C17H14FN3O3S — CID 3287707

IUPAC[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN=C1SCc1cccc(F)c1
InChIInChI=1S/C17H14FN3O3S/c18-13-5-3-4-12(10-13)11-25-17-19-8-9-20(17)16(22)14-6-1-2-7-15(14)21(23)24/h1-7,10H,8-9,11H2
InChIKeyXPTKNIKYWDLOMA-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.48
Rot. Bonds4

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

[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone (PubChem CID 3287707) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone
PubChem CID3287707
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN=C1SCc1cccc(F)c1
InChIInChI=1S/C17H14FN3O3S/c18-13-5-3-4-12(10-13)11-25-17-19-8-9-20(17)16(22)14-6-1-2-7-15(14)21(23)24/h1-7,10H,8-9,11H2
InChIKeyXPTKNIKYWDLOMA-UHFFFAOYSA-N
XLogP3.48
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone (CID 3287707) is [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN=C1SCc1cccc(F)c1.
What is the InChIKey of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is XPTKNIKYWDLOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c18-13-5-3-4-12(10-13)11-25-17-19-8-9-20(17)16(22)14-6-1-2-7-15(14)21(23)24/h1-7,10H,8-9,11H2.
What are the key properties of [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
[2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 359.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 3287707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).