ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C19H19BrIN3O4 — CID 137127338

About ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 137127338) has the molecular formula C19H19BrIN3O4 and a molecular weight of 560.19 g/mol. Its IUPAC name is ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
• PubChem CID: 137127338
• Molecular Formula: C19H19BrIN3O4
• Molecular Weight: 560.19 g/mol
• Exact Mass: 558.96
• IUPAC Name: ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
• SMILES: CCOC(=O)N[C@@H](CC(=O)N/N=C\c1cc(Br)cc(I)c1O)c1ccccc1
• InChI: InChI=1S/C19H19BrIN3O4/c1-2-28-19(27)23-16(12-6-4-3-5-7-12)10-17(25)24-22-11-13-8-14(20)9-15(21)18(13)26/h3-9,11,16,26H,2,10H2,1H3,(H,23,27)(H,24,25)/b22-11-/t16-/m0/s1
• InChIKey: BCXRZZGKZRXKEI-VBHHZLGVSA-N
• XLogP: 4.09
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.19
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 137127338) is ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

What is the SMILES notation for ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The canonical SMILES for ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@@H](CC(=O)N/N=C\c1cc(Br)cc(I)c1O)c1ccccc1.

What is the InChIKey of ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The InChIKey is BCXRZZGKZRXKEI-VBHHZLGVSA-N. The full InChI is InChI=1S/C19H19BrIN3O4/c1-2-28-19(27)23-16(12-6-4-3-5-7-12)10-17(25)24-22-11-13-8-14(20)9-15(21)18(13)26/h3-9,11,16,26H,2,10H2,1H3,(H,23,27)(H,24,25)/b22-11-/t16-/m0/s1.

What are the key properties of ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 560.19 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 137127338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).