[2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

C26H23N3O4S — CID 126204331

About [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

[2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (PubChem CID 126204331) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
• PubChem CID: 126204331
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
• SMILES: CCOc1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H23N3O4S/c1-3-32-24-15-18(13-14-23(24)33-25(30)20-11-7-8-12-22(20)31-2)16-27-29-26-28-21(17-34-26)19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,28,29)/b27-16-
• InChIKey: XEOCFTFUDMRMCB-YUMHPJSZSA-N
• XLogP: 5.88
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?

The IUPAC name of [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (CID 126204331) is [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.

What is the SMILES notation for [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?

The canonical SMILES for [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is CCOc1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1OC.

What is the InChIKey of [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?

The InChIKey is XEOCFTFUDMRMCB-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-3-32-24-15-18(13-14-23(24)33-25(30)20-11-7-8-12-22(20)31-2)16-27-29-26-28-21(17-34-26)19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,28,29)/b27-16-.

What are the key properties of [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?

[2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate has a molecular weight of 473.55 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 126204331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).