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

C17H14BrN3O3S — CID 3543990

IUPAC[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN=C1SCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O3S/c18-13-7-5-12(6-8-13)11-25-17-19-9-10-20(17)16(22)14-3-1-2-4-15(14)21(23)24/h1-8H,9-11H2
InChIKeyOJMHMXFQAJOITA-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.10
Rot. Bonds4

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

[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone (PubChem CID 3543990) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone
PubChem CID3543990
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN=C1SCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O3S/c18-13-7-5-12(6-8-13)11-25-17-19-9-10-20(17)16(22)14-3-1-2-4-15(14)21(23)24/h1-8H,9-11H2
InChIKeyOJMHMXFQAJOITA-UHFFFAOYSA-N
XLogP4.10
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.10
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'}

Analyze [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone (CID 3543990) is [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN=C1SCc1ccc(Br)cc1.
What is the InChIKey of [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is OJMHMXFQAJOITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c18-13-7-5-12(6-8-13)11-25-17-19-9-10-20(17)16(22)14-3-1-2-4-15(14)21(23)24/h1-8H,9-11H2.
What are the key properties of [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone?
[2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 420.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 3543990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).