methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate

C25H23N3O6S — CID 168576697

About methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 168576697) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• PubChem CID: 168576697
• Molecular Formula: C25H23N3O6S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COc2c(OC)cc(C=NNc3nc(-c4ccccc4)cs3)cc2OC)o1
• InChI: InChI=1S/C25H23N3O6S/c1-30-21-11-16(13-26-28-25-27-19(15-35-25)17-7-5-4-6-8-17)12-22(31-2)23(21)33-14-18-9-10-20(34-18)24(29)32-3/h4-13,15H,14H2,1-3H3,(H,27,28)
• InChIKey: LYTYPHIZCPOVBI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 104.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate (CID 168576697) is methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2c(OC)cc(C=NNc3nc(-c4ccccc4)cs3)cc2OC)o1.

What is the InChIKey of methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

The InChIKey is LYTYPHIZCPOVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-30-21-11-16(13-26-28-25-27-19(15-35-25)17-7-5-4-6-8-17)12-22(31-2)23(21)33-14-18-9-10-20(34-18)24(29)32-3/h4-13,15H,14H2,1-3H3,(H,27,28).

What are the key properties of methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?

methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2,6-dimethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 168576697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).