(2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

C17H13F2N3O3S — CID 4168090

IUPAC(2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13F2N3O3S/c18-13-2-1-3-14(19)15(13)16(23)21-9-8-20-17(21)26-10-11-4-6-12(7-5-11)22(24)25/h1-7H,8-10H2
InChIKeyASENXLNTKXPQRK-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.62
Rot. Bonds4

About (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

(2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4168090) has the molecular formula C17H13F2N3O3S and a molecular weight of 377.37 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4168090
Molecular FormulaC17H13F2N3O3S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name(2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13F2N3O3S/c18-13-2-1-3-14(19)15(13)16(23)21-9-8-20-17(21)26-10-11-4-6-12(7-5-11)22(24)25/h1-7H,8-10H2
InChIKeyASENXLNTKXPQRK-UHFFFAOYSA-N
XLogP3.62
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.62
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 (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]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 (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4168090) is (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is O=C(c1c(F)cccc1F)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is ASENXLNTKXPQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S/c18-13-2-1-3-14(19)15(13)16(23)21-9-8-20-17(21)26-10-11-4-6-12(7-5-11)22(24)25/h1-7H,8-10H2.
What are the key properties of (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 377.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4168090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).