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

C27H22FN5O4S — CID 100694584

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

N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100694584) has the molecular formula C27H22FN5O4S and a molecular weight of 531.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100694584
• Molecular Formula: C27H22FN5O4S
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H22FN5O4S/c28-18-6-8-19(9-7-18)30-24(34)14-16-32-26(25(31-27(32)38)21-3-1-2-15-29-21)23-13-12-22(37-23)17-4-10-20(11-5-17)33(35)36/h1-13,15,25-26H,14,16H2,(H,30,34)(H,31,38)/t25-,26-/m1/s1
• InChIKey: DBGLXARVGREVRO-CLJLJLNGSA-N
• XLogP: 5.39
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100694584) is N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(F)cc1.

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

The InChIKey is DBGLXARVGREVRO-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H22FN5O4S/c28-18-6-8-19(9-7-18)30-24(34)14-16-32-26(25(31-27(32)38)21-3-1-2-15-29-21)23-13-12-22(37-23)17-4-10-20(11-5-17)33(35)36/h1-13,15,25-26H,14,16H2,(H,30,34)(H,31,38)/t25-,26-/m1/s1.

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

N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 531.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4S,5S)-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100694584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).