5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole

C23H16FN3O2S — CID 86761573

IUPAC5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole
SMILESFc1cc(Oc2ccc(-c3cnc(COc4ccccc4)[nH]3)cc2)ccc1N=C=S
InChIInChI=1S/C23H16FN3O2S/c24-20-12-19(10-11-21(20)26-15-30)29-18-8-6-16(7-9-18)22-13-25-23(27-22)14-28-17-4-2-1-3-5-17/h1-13H,14H2,(H,25,27)
InChIKeyLNLYHAJLWWZEOQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP6.32
Rot. Bonds7

About 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole

5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole (PubChem CID 86761573) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole.

Molecular Properties

Compound Name5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole
PubChem CID86761573
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole
SMILESFc1cc(Oc2ccc(-c3cnc(COc4ccccc4)[nH]3)cc2)ccc1N=C=S
InChIInChI=1S/C23H16FN3O2S/c24-20-12-19(10-11-21(20)26-15-30)29-18-8-6-16(7-9-18)22-13-25-23(27-22)14-28-17-4-2-1-3-5-17/h1-13H,14H2,(H,25,27)
InChIKeyLNLYHAJLWWZEOQ-UHFFFAOYSA-N
XLogP6.32
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole 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 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole?
The IUPAC name of 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole (CID 86761573) is 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole.
What is the SMILES notation for 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole?
The canonical SMILES for 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole is Fc1cc(Oc2ccc(-c3cnc(COc4ccccc4)[nH]3)cc2)ccc1N=C=S.
What is the InChIKey of 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole?
The InChIKey is LNLYHAJLWWZEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c24-20-12-19(10-11-21(20)26-15-30)29-18-8-6-16(7-9-18)22-13-25-23(27-22)14-28-17-4-2-1-3-5-17/h1-13H,14H2,(H,25,27).
What are the key properties of 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole?
5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole has a molecular weight of 417.47 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole is sourced from PubChem (CID 86761573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).