N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide

C23H18Cl2N4O5S — CID 126125955

About N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide

N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 126125955) has the molecular formula C23H18Cl2N4O5S and a molecular weight of 533.39 g/mol. Its IUPAC name is N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 126125955
• Molecular Formula: C23H18Cl2N4O5S
• Molecular Weight: 533.39 g/mol
• Exact Mass: 532.04
• IUPAC Name: N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
• SMILES: CC(=O)Nc1ccccc1Sc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H18Cl2N4O5S/c1-14(30)27-18-4-2-3-5-21(18)35-22-9-6-15(10-19(22)29(32)33)12-26-28-23(31)13-34-20-8-7-16(24)11-17(20)25/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+
• InChIKey: XKDIWXAVAKRRIW-RPPGKUMJSA-N
• XLogP: 5.54
• TPSA: 122.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

The IUPAC name of N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide (CID 126125955) is N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide.

What is the SMILES notation for N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

The canonical SMILES for N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide is CC(=O)Nc1ccccc1Sc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].

What is the InChIKey of N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

The InChIKey is XKDIWXAVAKRRIW-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H18Cl2N4O5S/c1-14(30)27-18-4-2-3-5-21(18)35-22-9-6-15(10-19(22)29(32)33)12-26-28-23(31)13-34-20-8-7-16(24)11-17(20)25/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+.

What are the key properties of N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 533.39 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 126125955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).