1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione

C23H19FN2O3S — CID 90935878

IUPAC1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione
SMILESCOc1ccc(-n2c(O)c(C)n(-c3ccc(Oc4ccc(F)cc4)cc3)c2=S)cc1
InChIInChI=1S/C23H19FN2O3S/c1-15-22(27)26(18-5-11-19(28-2)12-6-18)23(30)25(15)17-7-13-21(14-8-17)29-20-9-3-16(24)4-10-20/h3-14,27H,1-2H3
InChIKeyYUZYFNWPSONGTR-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.95
Rot. Bonds5

About 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione

1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione (PubChem CID 90935878) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione
PubChem CID90935878
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione
SMILESCOc1ccc(-n2c(O)c(C)n(-c3ccc(Oc4ccc(F)cc4)cc3)c2=S)cc1
InChIInChI=1S/C23H19FN2O3S/c1-15-22(27)26(18-5-11-19(28-2)12-6-18)23(30)25(15)17-7-13-21(14-8-17)29-20-9-3-16(24)4-10-20/h3-14,27H,1-2H3
InChIKeyYUZYFNWPSONGTR-UHFFFAOYSA-N
XLogP5.95
TPSA48.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-methyl-1-(4-phenoxyphenyl)-3-phenylimidazole-2-thione
CID 91321923
5-fluoro-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 112598223
3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213235
benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone
CID 158296808
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione
CID 91579920
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56683997
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
1-(4-fluorophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 134816858
1-(4-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 6457804
5-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 122190736
4-hydroxy-3-[4-(5-methoxy-2-methylphenoxy)phenyl]-5-methyl-1H-imidazol-2-one
CID 123618505
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131742

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione?
The IUPAC name of 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione (CID 90935878) is 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione?
The canonical SMILES for 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione is COc1ccc(-n2c(O)c(C)n(-c3ccc(Oc4ccc(F)cc4)cc3)c2=S)cc1.
What is the InChIKey of 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione?
The InChIKey is YUZYFNWPSONGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-15-22(27)26(18-5-11-19(28-2)12-6-18)23(30)25(15)17-7-13-21(14-8-17)29-20-9-3-16(24)4-10-20/h3-14,27H,1-2H3.
What are the key properties of 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione?
1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione has a molecular weight of 422.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)phenyl]-4-hydroxy-3-(4-methoxyphenyl)-5-methylimidazole-2-thione is sourced from PubChem (CID 90935878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).