N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

C24H21Br2N3O4 — CID 137127342

About N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 137127342) has the molecular formula C24H21Br2N3O4 and a molecular weight of 575.26 g/mol. Its IUPAC name is N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• PubChem CID: 137127342
• Molecular Formula: C24H21Br2N3O4
• Molecular Weight: 575.26 g/mol
• Exact Mass: 572.99
• IUPAC Name: N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• SMILES: COc1cc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C24H21Br2N3O4/c1-33-19-12-17(21(25)22(26)23(19)31)14-27-29-20(30)13-18(15-8-4-2-5-9-15)28-24(32)16-10-6-3-7-11-16/h2-12,14,18,31H,13H2,1H3,(H,28,32)(H,29,30)/b27-14-/t18-/m0/s1
• InChIKey: BNOCDVJPKLBNPA-RDEZCIGGSA-N
• XLogP: 4.94
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.26
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The IUPAC name of N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 137127342) is N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

What is the SMILES notation for N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The canonical SMILES for N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is COc1cc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c(Br)c(Br)c1O.

What is the InChIKey of N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The InChIKey is BNOCDVJPKLBNPA-RDEZCIGGSA-N. The full InChI is InChI=1S/C24H21Br2N3O4/c1-33-19-12-17(21(25)22(26)23(19)31)14-27-29-20(30)13-18(15-8-4-2-5-9-15)28-24(32)16-10-6-3-7-11-16/h2-12,14,18,31H,13H2,1H3,(H,28,32)(H,29,30)/b27-14-/t18-/m0/s1.

What are the key properties of N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 575.26 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 137127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).