5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one

C39H35N3O5S — CID 54444168

About 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one

5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one (PubChem CID 54444168) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one
• PubChem CID: 54444168
• Molecular Formula: C39H35N3O5S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.23
• IUPAC Name: 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one
• SMILES: CCOc1ccc(C=NOCCOc2ccc(Cc3sc(=O)n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3O)cc2)cn1
• InChI: InChI=1S/C39H35N3O5S/c1-2-45-36-23-20-30(27-40-36)28-41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27-28,43H,2,24-26H2,1H3
• InChIKey: WQHPPBXFXGLPOA-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?

The IUPAC name of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one (CID 54444168) is 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?

The canonical SMILES for 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one is CCOc1ccc(C=NOCCOc2ccc(Cc3sc(=O)n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3O)cc2)cn1.

What is the InChIKey of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?

The InChIKey is WQHPPBXFXGLPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-2-45-36-23-20-30(27-40-36)28-41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27-28,43H,2,24-26H2,1H3.

What are the key properties of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?

5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one has a molecular weight of 657.79 g/mol, XLogP of 7.27, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 54444168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).