(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

C₂₂H₂₄Cl₂N₄O₄S₂ — CID 155516547

About (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 155516547) has the molecular formula C₂₂H₂₄Cl₂N₄O₄S₂ and a molecular weight of 543.50 g/mol. Its IUPAC name is (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

• Compound Name: (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
• PubChem CID: 155516547
• Molecular Formula: C₂₂H₂₄Cl₂N₄O₄S₂
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.06
• IUPAC Name: (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
• SMILES: O=C(NCCSSCCNC(=O)/C(Cc1cccc(Cl)c1)=N/O)/C(Cc1cccc(Cl)c1)=N/O
• InChI: InChI=1S/C22H24Cl2N4O4S2/c23-17-5-1-3-15(11-17)13-19(27-31)21(29)25-7-9-33-34-10-8-26-22(30)20(28-32)14-16-4-2-6-18(24)12-16/h1-6,11-12,31-32H,7-10,13-14H2,(H,25,29)(H,26,30)/b27-19+,28-20+
• InChIKey: PDUVAEAMVUPYNZ-MKYUKRCKSA-N
• XLogP: 4.05
• TPSA: 123.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

The IUPAC name of (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 155516547) is (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

What is the SMILES notation for (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

The canonical SMILES for (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)/C(Cc1cccc(Cl)c1)=N/O)/C(Cc1cccc(Cl)c1)=N/O.

What is the InChIKey of (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

The InChIKey is PDUVAEAMVUPYNZ-MKYUKRCKSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S2/c23-17-5-1-3-15(11-17)13-19(27-31)21(29)25-7-9-33-34-10-8-26-22(30)20(28-32)14-16-4-2-6-18(24)12-16/h1-6,11-12,31-32H,7-10,13-14H2,(H,25,29)(H,26,30)/b27-19+,28-20+.

What are the key properties of (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

(2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 543.50 g/mol, XLogP of 4.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(3-chlorophenyl)-N-[2-[2-[[(2E)-3-(3-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 155516547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155516547 — identifiers, structure, computed properties (public domain)

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