N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C26H21N5O4S — CID 133156947

About N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 133156947) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 133156947
• Molecular Formula: C26H21N5O4S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.13
• IUPAC Name: N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
• InChI: InChI=1S/C26H21N5O4S/c1-16(32)28-18-7-11-19(12-8-18)30-25(24(29-26(30)36)21-4-2-3-15-27-21)23-14-13-22(35-23)17-5-9-20(10-6-17)31(33)34/h2-15,24-25H,1H3,(H,28,32)(H,29,36)
• InChIKey: DQBUQQFDGTZMDF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
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-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 133156947) is N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.

What is the InChIKey of N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is DQBUQQFDGTZMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-16(32)28-18-7-11-19(12-8-18)30-25(24(29-26(30)36)21-4-2-3-15-27-21)23-14-13-22(35-23)17-5-9-20(10-6-17)31(33)34/h2-15,24-25H,1H3,(H,28,32)(H,29,36).

What are the key properties of N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 499.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 133156947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).