About 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (PubChem CID 57032262) has the molecular formula C46H40N2O4S
and a molecular weight of 716.90 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.
Molecular Properties
| Compound Name | 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one |
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| PubChem CID | 57032262 |
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| Molecular Formula | C46H40N2O4S |
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| Molecular Weight | 716.90 g/mol |
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| Exact Mass | 716.27 |
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| IUPAC Name | 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one |
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| SMILES | CC=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C46H40N2O4S/c1-2-42(37-27-25-36(26-28-37)35-15-7-3-8-16-35)47-52-32-31-51-41-29-23-34(24-30-41)33-43-44(49)48(45(50)53-43)46(38-17-9-4-10-18-38,39-19-11-5-12-20-39)40-21-13-6-14-22-40/h2-30,47,49H,31-33H2,1H3 |
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| InChIKey | MKPNXOFPUOQQOS-UHFFFAOYSA-N |
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| XLogP | 9.67 |
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| TPSA | 72.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 716.90 |
| LogP ≤ 5 | 9.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one (CID 57032262) is 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is CC=C(NOCCOc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The InChIKey is MKPNXOFPUOQQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O4S/c1-2-42(37-27-25-36(26-28-37)35-15-7-3-8-16-35)47-52-32-31-51-41-29-23-34(24-30-41)33-43-44(49)48(45(50)53-43)46(38-17-9-4-10-18-38,39-19-11-5-12-20-39)40-21-13-6-14-22-40/h2-30,47,49H,31-33H2,1H3.
What are the key properties of 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one has a molecular weight of 716.90 g/mol, XLogP of 9.67, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 57032262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).