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

C26H23N3O4S — CID 168577769

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

methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate (PubChem CID 168577769) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
• PubChem CID: 168577769
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
• SMILES: COC(=O)c1ccc(OCCOc2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2)cc1
• InChI: InChI=1S/C26H23N3O4S/c1-31-25(30)21-9-13-23(14-10-21)33-16-15-32-22-11-7-19(8-12-22)17-27-29-26-28-24(18-34-26)20-5-3-2-4-6-20/h2-14,17-18H,15-16H2,1H3,(H,28,29)
• InChIKey: IGDIDQCGGADVAG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate?

The IUPAC name of methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate (CID 168577769) is methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate.

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

The canonical SMILES for methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOc2ccc(C=NNc3nc(-c4ccccc4)cs3)cc2)cc1.

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

The InChIKey is IGDIDQCGGADVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-31-25(30)21-9-13-23(14-10-21)33-16-15-32-22-11-7-19(8-12-22)17-27-29-26-28-24(18-34-26)20-5-3-2-4-6-20/h2-14,17-18H,15-16H2,1H3,(H,28,29).

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

methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate has a molecular weight of 473.55 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate is sourced from PubChem (CID 168577769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).