(4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H26ClFN4OS — CID 100604724

IUPAC(4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESFc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1Cl
InChIInChI=1S/C29H26ClFN4OS/c30-23-18-20(12-15-24(23)31)34-17-5-9-26(34)28-27(25-8-3-4-16-32-25)33-29(37)35(28)19-10-13-22(14-11-19)36-21-6-1-2-7-21/h3-5,8-18,21,27-28H,1-2,6-7H2,(H,33,37)/t27-,28-/m1/s1
InChIKeyKRYCRGXPHPUHHY-VSGBNLITSA-N
MW533.07 g/mol
LogP7.16
Rot. Bonds6

About (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100604724) has the molecular formula C29H26ClFN4OS and a molecular weight of 533.07 g/mol. Its IUPAC name is (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100604724
Molecular FormulaC29H26ClFN4OS
Molecular Weight533.07 g/mol
Exact Mass532.15
IUPAC Name(4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESFc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1Cl
InChIInChI=1S/C29H26ClFN4OS/c30-23-18-20(12-15-24(23)31)34-17-5-9-26(34)28-27(25-8-3-4-16-32-25)33-29(37)35(28)19-10-13-22(14-11-19)36-21-6-1-2-7-21/h3-5,8-18,21,27-28H,1-2,6-7H2,(H,33,37)/t27-,28-/m1/s1
InChIKeyKRYCRGXPHPUHHY-VSGBNLITSA-N
XLogP7.16
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 57.16
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

5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244226
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183868
1-(4-cyclopentyloxyphenyl)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133244217
5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133241878
(4S,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607913
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607929
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100607838
(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100517272
(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100607743
N-[4-[(4R,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100535560
N-[4-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100535546
1-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182604

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100604724) is (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Fc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC3CCCC3)cc2)cc1Cl.
What is the InChIKey of (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is KRYCRGXPHPUHHY-VSGBNLITSA-N. The full InChI is InChI=1S/C29H26ClFN4OS/c30-23-18-20(12-15-24(23)31)34-17-5-9-26(34)28-27(25-8-3-4-16-32-25)33-29(37)35(28)19-10-13-22(14-11-19)36-21-6-1-2-7-21/h3-5,8-18,21,27-28H,1-2,6-7H2,(H,33,37)/t27-,28-/m1/s1.
What are the key properties of (4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 533.07 g/mol, XLogP of 7.16, 6 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-chloro-4-fluorophenyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100604724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).