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

C28H23Cl3N4O2S — CID 100552166

About 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

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 (PubChem CID 100552166) has the molecular formula C28H23Cl3N4O2S and a molecular weight of 585.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 100552166
• Molecular Formula: C28H23Cl3N4O2S
• Molecular Weight: 585.94 g/mol
• Exact Mass: 584.06
• IUPAC Name: 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
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1Cl
• InChI: InChI=1S/C28H23Cl3N4O2S/c1-15(2)27(36)33-21-9-7-17(14-20(21)31)35-26(25(34-28(35)38)22-5-3-4-12-32-22)24-11-10-23(37-24)18-8-6-16(29)13-19(18)30/h3-15,25-26H,1-2H3,(H,33,36)(H,34,38)/t25-,26+/m0/s1
• InChIKey: LRRIHVCSLJIYER-IZZNHLLZSA-N
• XLogP: 8.07
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.94
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1Cl.

What is the InChIKey of 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?

The InChIKey is LRRIHVCSLJIYER-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H23Cl3N4O2S/c1-15(2)27(36)33-21-9-7-17(14-20(21)31)35-26(25(34-28(35)38)22-5-3-4-12-32-22)24-11-10-23(37-24)18-8-6-16(29)13-19(18)30/h3-15,25-26H,1-2H3,(H,33,36)(H,34,38)/t25-,26+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 585.94 g/mol, XLogP of 8.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 100552166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).