2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole

C17H11N3O2S2 — CID 1327610

IUPAC2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole
SMILESO=[N+]([O-])c1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1
InChIInChI=1S/C17H11N3O2S2/c21-20(22)12-5-1-4-11(10-12)17-18-15(13-6-2-8-23-13)16(19-17)14-7-3-9-24-14/h1-10H,(H,18,19)
InChIKeyASBJUFFUXNNWAT-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.44
Rot. Bonds4

About 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole

2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole (PubChem CID 1327610) has the molecular formula C17H11N3O2S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole
PubChem CID1327610
Molecular FormulaC17H11N3O2S2
Molecular Weight353.43 g/mol
Exact Mass353.03
IUPAC Name2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole
SMILESO=[N+]([O-])c1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1
InChIInChI=1S/C17H11N3O2S2/c21-20(22)12-5-1-4-11(10-12)17-18-15(13-6-2-8-23-13)16(19-17)14-7-3-9-24-14/h1-10H,(H,18,19)
InChIKeyASBJUFFUXNNWAT-UHFFFAOYSA-N
XLogP5.44
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
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-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole?
The IUPAC name of 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole (CID 1327610) is 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole.
What is the SMILES notation for 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole?
The canonical SMILES for 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole is O=[N+]([O-])c1cccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole?
The InChIKey is ASBJUFFUXNNWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S2/c21-20(22)12-5-1-4-11(10-12)17-18-15(13-6-2-8-23-13)16(19-17)14-7-3-9-24-14/h1-10H,(H,18,19).
What are the key properties of 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole?
2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole has a molecular weight of 353.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-4,5-dithiophen-2-yl-1H-imidazole is sourced from PubChem (CID 1327610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).