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

C25H18BrClFN3O2S — CID 100515293

IUPAC(4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3Br)o2)cc1Cl
InChIInChI=1S/C25H18BrClFN3O2S/c1-32-21-8-6-15(13-18(21)27)31-24(23(30-25(31)34)19-4-2-3-11-29-19)22-10-9-20(33-22)16-7-5-14(28)12-17(16)26/h2-13,23-24H,1H3,(H,30,34)/t23-,24-/m1/s1
InChIKeyKBRSEEZHQDPMBF-DNQXCXABSA-N
MW558.86 g/mol
LogP7.08
Rot. Bonds5

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

(4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100515293) has the molecular formula C25H18BrClFN3O2S and a molecular weight of 558.86 g/mol. Its IUPAC name is (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100515293
Molecular FormulaC25H18BrClFN3O2S
Molecular Weight558.86 g/mol
Exact Mass557.00
IUPAC Name(4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3Br)o2)cc1Cl
InChIInChI=1S/C25H18BrClFN3O2S/c1-32-21-8-6-15(13-18(21)27)31-24(23(30-25(31)34)19-4-2-3-11-29-19)22-10-9-20(33-22)16-7-5-14(28)12-17(16)26/h2-13,23-24H,1H3,(H,30,34)/t23-,24-/m1/s1
InChIKeyKBRSEEZHQDPMBF-DNQXCXABSA-N
XLogP7.08
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224556
(4S,5R)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509334
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182799
N-[4-[(4R,5R)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide
CID 100577515
N-[4-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide
CID 100577532
1-(3-chloro-4-methoxyphenyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224564
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515058
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158677
(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125078498
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-(5-phenylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100514733
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100515166
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183810

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100515293) is (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3Br)o2)cc1Cl.
What is the InChIKey of (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is KBRSEEZHQDPMBF-DNQXCXABSA-N. The full InChI is InChI=1S/C25H18BrClFN3O2S/c1-32-21-8-6-15(13-18(21)27)31-24(23(30-25(31)34)19-4-2-3-11-29-19)22-10-9-20(33-22)16-7-5-14(28)12-17(16)26/h2-13,23-24H,1H3,(H,30,34)/t23-,24-/m1/s1.
What are the key properties of (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 558.86 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100515293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).