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

C27H21Cl2FN4O2S — CID 100700704

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

3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100700704) has the molecular formula C27H21Cl2FN4O2S and a molecular weight of 555.46 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 100700704
• Molecular Formula: C27H21Cl2FN4O2S
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.07
• IUPAC Name: 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Nc1ccccc1F
• InChI: InChI=1S/C27H21Cl2FN4O2S/c28-17-9-8-16(15-18(17)29)22-10-11-23(36-22)26-25(21-7-3-4-13-31-21)33-27(37)34(26)14-12-24(35)32-20-6-2-1-5-19(20)30/h1-11,13,15,25-26H,12,14H2,(H,32,35)(H,33,37)/t25-,26-/m1/s1
• InChIKey: PZNLWWQSTXVZTK-CLJLJLNGSA-N
• XLogP: 6.79
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	6.79
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-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 100700704) is 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Nc1ccccc1F.

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

The InChIKey is PZNLWWQSTXVZTK-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O2S/c28-17-9-8-16(15-18(17)29)22-10-11-23(36-22)26-25(21-7-3-4-13-31-21)33-27(37)34(26)14-12-24(35)32-20-6-2-1-5-19(20)30/h1-11,13,15,25-26H,12,14H2,(H,32,35)(H,33,37)/t25-,26-/m1/s1.

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

3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 555.46 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100700704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).