3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C27H22Cl2N4O2S — CID 100670390

About 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100670390) has the molecular formula C27H22Cl2N4O2S and a molecular weight of 537.47 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100670390
• Molecular Formula: C27H22Cl2N4O2S
• Molecular Weight: 537.47 g/mol
• Exact Mass: 536.08
• IUPAC Name: 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Nc1ccccc1
• InChI: InChI=1S/C27H22Cl2N4O2S/c28-19-10-9-17(16-20(19)29)22-11-12-23(35-22)26-25(21-8-4-5-14-30-21)32-27(36)33(26)15-13-24(34)31-18-6-2-1-3-7-18/h1-12,14,16,25-26H,13,15H2,(H,31,34)(H,32,36)/t25-,26+/m0/s1
• InChIKey: NOHVARNPGAFONI-IZZNHLLZSA-N
• XLogP: 6.65
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	6.65
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 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100670390) is 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Nc1ccccc1.

What is the InChIKey of 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The InChIKey is NOHVARNPGAFONI-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2S/c28-19-10-9-17(16-20(19)29)22-11-12-23(35-22)26-25(21-8-4-5-14-30-21)32-27(36)33(26)15-13-24(34)31-18-6-2-1-3-7-18/h1-12,14,16,25-26H,13,15H2,(H,31,34)(H,32,36)/t25-,26+/m0/s1.

What are the key properties of 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 537.47 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100670390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).