5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C26H23FN4OS — CID 133183214

IUPAC5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C26H23FN4OS/c1-16-14-20(17(2)30(16)19-9-7-8-18(27)15-19)25-24(21-10-5-6-13-28-21)29-26(33)31(25)22-11-3-4-12-23(22)32/h3-15,24-25,32H,1-2H3,(H,29,33)
InChIKeyWTRWVYLFCZJSHL-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.51
Rot. Bonds4

About 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183214) has the molecular formula C26H23FN4OS and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133183214
Molecular FormulaC26H23FN4OS
Molecular Weight458.56 g/mol
Exact Mass458.16
IUPAC Name5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C26H23FN4OS/c1-16-14-20(17(2)30(16)19-9-7-8-18(27)15-19)25-24(21-10-5-6-13-28-21)29-26(33)31(25)22-11-3-4-12-23(22)32/h3-15,24-25,32H,1-2H3,(H,29,33)
InChIKeyWTRWVYLFCZJSHL-UHFFFAOYSA-N
XLogP5.51
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183217
1-(3,5-dimethylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158429
5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183236
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182381
5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183177
1-(4-bromo-3-methylphenyl)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224319
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183229
5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182218
1-(2-fluorophenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182389
N-[4-[(4R,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100614544
(4R,5R)-1-(4-fluoro-3-methylphenyl)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100500659
5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183062

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133183214) is 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is WTRWVYLFCZJSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4OS/c1-16-14-20(17(2)30(16)19-9-7-8-18(27)15-19)25-24(21-10-5-6-13-28-21)29-26(33)31(25)22-11-3-4-12-23(22)32/h3-15,24-25,32H,1-2H3,(H,29,33).
What are the key properties of 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 458.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).