(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H23Cl2N3O2S — CID 100602172

IUPAC(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C27H23Cl2N3O2S/c1-16(2)33-19-9-7-18(8-10-19)32-26(25(31-27(32)35)22-5-3-4-14-30-22)24-13-12-23(34-24)20-11-6-17(28)15-21(20)29/h3-16,25-26H,1-2H3,(H,31,35)/t25-,26-/m1/s1
InChIKeyXKZBNGMULYAIHS-CLJLJLNGSA-N
MW524.47 g/mol
LogP7.61
Rot. Bonds6

About (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100602172) has the molecular formula C27H23Cl2N3O2S and a molecular weight of 524.47 g/mol. Its IUPAC name is (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100602172
Molecular FormulaC27H23Cl2N3O2S
Molecular Weight524.47 g/mol
Exact Mass523.09
IUPAC Name(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C27H23Cl2N3O2S/c1-16(2)33-19-9-7-18(8-10-19)32-26(25(31-27(32)35)22-5-3-4-14-30-22)24-13-12-23(34-24)20-11-6-17(28)15-21(20)29/h3-16,25-26H,1-2H3,(H,31,35)/t25-,26-/m1/s1
InChIKeyXKZBNGMULYAIHS-CLJLJLNGSA-N
XLogP7.61
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 57.61
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-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133156241
(4S,5S)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602133
(4S,5S)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602264
5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(3,5-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158503
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100509108
2-[5-[(4S,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100602006
N-[2-chloro-4-[(4R,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 100552166
(4S,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601961
5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182463
(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601696
N-[4-[(4S,5R)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100583492
N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100620858

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100602172) is (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1.
What is the InChIKey of (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is XKZBNGMULYAIHS-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2S/c1-16(2)33-19-9-7-18(8-10-19)32-26(25(31-27(32)35)22-5-3-4-14-30-22)24-13-12-23(34-24)20-11-6-17(28)15-21(20)29/h3-16,25-26H,1-2H3,(H,31,35)/t25-,26-/m1/s1.
What are the key properties of (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 524.47 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100602172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).