(4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

C23H23ClN4OS — CID 125077345

IUPAC(4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1C[C@H]1CCCO1
InChIInChI=1S/C23H23ClN4OS/c24-16-6-3-7-17(14-16)27-12-4-10-20(27)22-21(19-9-1-2-11-25-19)26-23(30)28(22)15-18-8-5-13-29-18/h1-4,6-7,9-12,14,18,21-22H,5,8,13,15H2,(H,26,30)/t18-,21-,22-/m1/s1
InChIKeyFLLKRGSUBZHCOZ-STZQEDGTSA-N
MW438.98 g/mol
LogP4.68
Rot. Bonds5

About (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125077345) has the molecular formula C23H23ClN4OS and a molecular weight of 438.98 g/mol. Its IUPAC name is (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID125077345
Molecular FormulaC23H23ClN4OS
Molecular Weight438.98 g/mol
Exact Mass438.13
IUPAC Name(4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESS=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1C[C@H]1CCCO1
InChIInChI=1S/C23H23ClN4OS/c24-16-6-3-7-17(14-16)27-12-4-10-20(27)22-21(19-9-1-2-11-25-19)26-23(30)28(22)15-18-8-5-13-29-18/h1-4,6-7,9-12,14,18,21-22H,5,8,13,15H2,(H,26,30)/t18-,21-,22-/m1/s1
InChIKeyFLLKRGSUBZHCOZ-STZQEDGTSA-N
XLogP4.68
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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
5-(1-naphthalen-2-ylpyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223649
(4S,5S)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125081541
5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223630
(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
5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222891
(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-(3-anilinopropyl)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133242048
3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100721166

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125077345) is (4S,5S)-5-[1-(3-chlorophenyl)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-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1C[C@H]1CCCO1.
What is the InChIKey of (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is FLLKRGSUBZHCOZ-STZQEDGTSA-N. The full InChI is InChI=1S/C23H23ClN4OS/c24-16-6-3-7-17(14-16)27-12-4-10-20(27)22-21(19-9-1-2-11-25-19)26-23(30)28(22)15-18-8-5-13-29-18/h1-4,6-7,9-12,14,18,21-22H,5,8,13,15H2,(H,26,30)/t18-,21-,22-/m1/s1.
What are the key properties of (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 438.98 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125077345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).