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

C25H20ClN3O3S — CID 168578713

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

[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 168578713) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 168578713
• Molecular Formula: C25H20ClN3O3S
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.09
• IUPAC Name: [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: CCOc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H20ClN3O3S/c1-2-31-23-14-17(12-13-22(23)32-24(30)19-10-6-7-11-20(19)26)15-27-29-25-28-21(16-33-25)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,28,29)
• InChIKey: GOHDDAJFVHHRJU-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 168578713) is [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is CCOc1cc(C=NNc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccccc1Cl.

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

The InChIKey is GOHDDAJFVHHRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c1-2-31-23-14-17(12-13-22(23)32-24(30)19-10-6-7-11-20(19)26)15-27-29-25-28-21(16-33-25)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,28,29).

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

[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 477.97 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 168578713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).