About 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 91931263) has the molecular formula C27H26N2O4S
and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one.
Molecular Properties
| Compound Name | 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one |
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| PubChem CID | 91931263 |
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| Molecular Formula | C27H26N2O4S |
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| Molecular Weight | 474.58 g/mol |
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| Exact Mass | 474.16 |
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| IUPAC Name | 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one |
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| SMILES | C/C(=N\OCCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C27H26N2O4S/c1-19(21-10-12-23(13-11-21)22-6-3-2-4-7-22)29-33-17-5-16-32-24-14-8-20(9-15-24)18-25-26(30)28-27(31)34-25/h2-4,6-15,30H,5,16-18H2,1H3,(H,28,31)/b29-19+ |
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| InChIKey | JTERXYLVGNWBGV-VUTHCHCSSA-N |
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| XLogP | 5.61 |
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| TPSA | 83.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.58 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one (CID 91931263) is 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one is C/C(=N\OCCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is JTERXYLVGNWBGV-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-19(21-10-12-23(13-11-21)22-6-3-2-4-7-22)29-33-17-5-16-32-24-14-8-20(9-15-24)18-25-26(30)28-27(31)34-25/h2-4,6-15,30H,5,16-18H2,1H3,(H,28,31)/b29-19+.
What are the key properties of 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 474.58 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[3-[(E)-1-(4-phenylphenyl)ethylideneamino]oxypropoxy]phenyl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91931263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).