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

C25H20ClFN4OS — CID 100514078

IUPAC(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1Cl
InChIInChI=1S/C25H20ClFN4OS/c1-32-22-11-10-18(15-19(22)26)31-24(23(29-25(31)33)20-8-2-3-12-28-20)21-9-5-13-30(21)17-7-4-6-16(27)14-17/h2-15,23-24H,1H3,(H,29,33)/t23-,24+/m0/s1
InChIKeyVMWFNUOAEZHZQV-BJKOFHAPSA-N
MW478.98 g/mol
LogP5.85
Rot. Bonds5

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

(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100514078) has the molecular formula C25H20ClFN4OS and a molecular weight of 478.98 g/mol. Its IUPAC name is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100514078
Molecular FormulaC25H20ClFN4OS
Molecular Weight478.98 g/mol
Exact Mass478.10
IUPAC Name(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1Cl
InChIInChI=1S/C25H20ClFN4OS/c1-32-22-11-10-18(15-19(22)26)31-24(23(29-25(31)33)20-8-2-3-12-28-20)21-9-5-13-30(21)17-7-4-6-16(27)14-17/h2-15,23-24H,1H3,(H,29,33)/t23-,24+/m0/s1
InChIKeyVMWFNUOAEZHZQV-BJKOFHAPSA-N
XLogP5.85
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.85
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,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514125
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514514
1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224535
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514295
1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133224416
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100510591
N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100651661
(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100520028
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100511416
4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100514400
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514448
methyl 4-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100516006

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100514078) is (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1Cl.
What is the InChIKey of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is VMWFNUOAEZHZQV-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H20ClFN4OS/c1-32-22-11-10-18(15-19(22)26)31-24(23(29-25(31)33)20-8-2-3-12-28-20)21-9-5-13-30(21)17-7-4-6-16(27)14-17/h2-15,23-24H,1H3,(H,29,33)/t23-,24+/m0/s1.
What are the key properties of (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 478.98 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100514078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).