(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

C23H24N4O2S — CID 125081541

IUPAC(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1
InChIInChI=1S/C23H24N4O2S/c28-17-10-8-16(9-11-17)26-13-3-7-20(26)22-21(19-6-1-2-12-24-19)25-23(30)27(22)15-18-5-4-14-29-18/h1-3,6-13,18,21-22,28H,4-5,14-15H2,(H,25,30)/t18-,21-,22-/m1/s1
InChIKeyXMGKBRAKPXCDTF-STZQEDGTSA-N
MW420.54 g/mol
LogP3.73
Rot. Bonds5

About (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081541) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125081541
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1
InChIInChI=1S/C23H24N4O2S/c28-17-10-8-16(9-11-17)26-13-3-7-20(26)22-21(19-6-1-2-12-24-19)25-23(30)27(22)15-18-5-4-14-29-18/h1-3,6-13,18,21-22,28H,4-5,14-15H2,(H,25,30)/t18-,21-,22-/m1/s1
InChIKeyXMGKBRAKPXCDTF-STZQEDGTSA-N
XLogP3.73
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 125081607
5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223630
5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223649
(4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077345
(4S,5R)-1-[[(2R)-oxolan-2-yl]methyl]-5-[1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125080293
3-[2-[(4S,5R)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 125077415
1-(4-hydroxyphenyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156310
(4R,5S)-5-(1-methylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125077155
(4R,5S)-5-(1-ethylpyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076604
5-(1-cyclohexylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223626
1-(4-hydroxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156385
1-(3-hydroxypropyl)-5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182071

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125081541) is (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1.
What is the InChIKey of (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is XMGKBRAKPXCDTF-STZQEDGTSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-17-10-8-16(9-11-17)26-13-3-7-20(26)22-21(19-6-1-2-12-24-19)25-23(30)27(22)15-18-5-4-14-29-18/h1-3,6-13,18,21-22,28H,4-5,14-15H2,(H,25,30)/t18-,21-,22-/m1/s1.
What are the key properties of (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 420.54 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).