(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide

C₂₂H₂₀Cl₆N₄O₄S₂ — CID 118733287

About (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide

(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide (PubChem CID 118733287) has the molecular formula C₂₂H₂₀Cl₆N₄O₄S₂ and a molecular weight of 681.28 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide.

Molecular Properties

• Compound Name: (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide
• PubChem CID: 118733287
• Molecular Formula: C₂₂H₂₀Cl₆N₄O₄S₂
• Molecular Weight: 681.28 g/mol
• Exact Mass: 677.91
• IUPAC Name: (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide
• SMILES: O=C(NCCSSCCNC(=O)/C(Cc1cc(Cl)cc(Cl)c1Cl)=N/O)/C(Cc1cc(Cl)cc(Cl)c1Cl)=N\O
• InChI: InChI=1S/C22H20Cl6N4O4S2/c23-13-5-11(19(27)15(25)9-13)7-17(31-35)21(33)29-1-3-37-38-4-2-30-22(34)18(32-36)8-12-6-14(24)10-16(26)20(12)28/h5-6,9-10,35-36H,1-4,7-8H2,(H,29,33)(H,30,34)/b31-17-,32-18+
• InChIKey: KWXLVKYFXPBRJO-XEUGNBHESA-N
• XLogP: 6.67
• TPSA: 123.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.28
LogP ≤ 5	6.67
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?

The IUPAC name of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide (CID 118733287) is (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide.

What is the SMILES notation for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?

The canonical SMILES for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide is O=C(NCCSSCCNC(=O)/C(Cc1cc(Cl)cc(Cl)c1Cl)=N/O)/C(Cc1cc(Cl)cc(Cl)c1Cl)=N\O.

What is the InChIKey of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?

The InChIKey is KWXLVKYFXPBRJO-XEUGNBHESA-N. The full InChI is InChI=1S/C22H20Cl6N4O4S2/c23-13-5-11(19(27)15(25)9-13)7-17(31-35)21(33)29-1-3-37-38-4-2-30-22(34)18(32-36)8-12-6-14(24)10-16(26)20(12)28/h5-6,9-10,35-36H,1-4,7-8H2,(H,29,33)(H,30,34)/b31-17-,32-18+.

What are the key properties of (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide?

(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide has a molecular weight of 681.28 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(2,3,5-trichlorophenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(2,3,5-trichlorophenyl)propanamide is sourced from PubChem (CID 118733287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118733287 — identifiers, structure, computed properties (public domain)

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