(2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

C22H24Cl2N4O4S2 — CID 118733280

About (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

(2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 118733280) has the molecular formula C22H24Cl2N4O4S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

• Compound Name: (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
• PubChem CID: 118733280
• Molecular Formula: C22H24Cl2N4O4S2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.06
• IUPAC Name: (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
• SMILES: O=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1)=N/O)/C(Cc1ccc(Cl)cc1)=N\O
• InChI: InChI=1S/C22H24Cl2N4O4S2/c23-17-5-1-15(2-6-17)13-19(27-31)21(29)25-9-11-33-34-12-10-26-22(30)20(28-32)14-16-3-7-18(24)8-4-16/h1-8,31-32H,9-14H2,(H,25,29)(H,26,30)/b27-19-,28-20+
• InChIKey: QEWBLBMHSXVYKK-RIRMOVKSSA-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 (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

The IUPAC name of (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 118733280) is (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

What is the SMILES notation for (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

The canonical SMILES for (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)/C(Cc1ccc(Cl)cc1)=N/O)/C(Cc1ccc(Cl)cc1)=N\O.

What is the InChIKey of (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

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

What are the key properties of (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?

(2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-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 (2Z)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 118733280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).