N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C28H24FN5O5S — CID 100701084

About N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100701084) has the molecular formula C28H24FN5O5S and a molecular weight of 561.60 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100701084
• Molecular Formula: C28H24FN5O5S
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.15
• IUPAC Name: N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)o1
• InChI: InChI=1S/C28H24FN5O5S/c1-38-24-16-17(34(36)37)9-10-18(24)22-11-12-23(39-22)27-26(21-8-4-5-14-30-21)32-28(40)33(27)15-13-25(35)31-20-7-3-2-6-19(20)29/h2-12,14,16,26-27H,13,15H2,1H3,(H,31,35)(H,32,40)/t26-,27-/m0/s1
• InChIKey: DCEYONQXUZJBQB-SVBPBHIXSA-N
• XLogP: 5.40
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100701084) is N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)o1.

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

The InChIKey is DCEYONQXUZJBQB-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H24FN5O5S/c1-38-24-16-17(34(36)37)9-10-18(24)22-11-12-23(39-22)27-26(21-8-4-5-14-30-21)32-28(40)33(27)15-13-25(35)31-20-7-3-2-6-19(20)29/h2-12,14,16,26-27H,13,15H2,1H3,(H,31,35)(H,32,40)/t26-,27-/m0/s1.

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

N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 561.60 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100701084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).