ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate

C22H22IN3O4S — CID 168578386

About ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168578386) has the molecular formula C22H22IN3O4S and a molecular weight of 551.41 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 168578386
• Molecular Formula: C22H22IN3O4S
• Molecular Weight: 551.41 g/mol
• Exact Mass: 551.04
• IUPAC Name: ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(C=NNc2nc(-c3ccccc3)cs2)cc1OCC
• InChI: InChI=1S/C22H22IN3O4S/c1-3-28-19-11-15(10-17(23)21(19)30-13-20(27)29-4-2)12-24-26-22-25-18(14-31-22)16-8-6-5-7-9-16/h5-12,14H,3-4,13H2,1-2H3,(H,25,26)
• InChIKey: BUFOKTMHJUUPCB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate (CID 168578386) is ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NNc2nc(-c3ccccc3)cs2)cc1OCC.

What is the InChIKey of ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?

The InChIKey is BUFOKTMHJUUPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O4S/c1-3-28-19-11-15(10-17(23)21(19)30-13-20(27)29-4-2)12-24-26-22-25-18(14-31-22)16-8-6-5-7-9-16/h5-12,14H,3-4,13H2,1-2H3,(H,25,26).

What are the key properties of ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate?

ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 551.41 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168578386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).