About 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one
5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one (PubChem CID 57133766) has the molecular formula C41H38N2O5S
and a molecular weight of 670.83 g/mol. Its IUPAC name is 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one.
Molecular Properties
| Compound Name | 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one |
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| PubChem CID | 57133766 |
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| Molecular Formula | C41H38N2O5S |
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| Molecular Weight | 670.83 g/mol |
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| Exact Mass | 670.25 |
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| IUPAC Name | 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one |
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| SMILES | C=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(OCC)cc1 |
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| InChI | InChI=1S/C41H38N2O5S/c1-3-46-36-25-21-32(22-26-36)30(2)42-48-28-27-47-37-23-19-31(20-24-37)29-38-39(44)43(40(45)49-38)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26,42,44H,2-3,27-29H2,1H3 |
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| InChIKey | NKNHXLSSQDUMNN-UHFFFAOYSA-N |
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| XLogP | 8.02 |
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| TPSA | 81.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.83 |
| LogP ≤ 5 | 8.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one (CID 57133766) is 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one is C=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(OCC)cc1.
What is the InChIKey of 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?
The InChIKey is NKNHXLSSQDUMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O5S/c1-3-46-36-25-21-32(22-26-36)30(2)42-48-28-27-47-37-23-19-31(20-24-37)29-38-39(44)43(40(45)49-38)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26,42,44H,2-3,27-29H2,1H3.
What are the key properties of 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one?
5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one has a molecular weight of 670.83 g/mol, XLogP of 8.02, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[1-(4-ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 57133766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).