About ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate
ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate (PubChem CID 66963987) has the molecular formula C29H27FN2O5S
and a molecular weight of 534.61 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate |
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| PubChem CID | 66963987 |
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| Molecular Formula | C29H27FN2O5S |
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| Molecular Weight | 534.61 g/mol |
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| Exact Mass | 534.16 |
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| IUPAC Name | ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate |
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| SMILES | CCOC(=O)Cc1ccc(Sc2ccc(-c3noc(C)c3NC(=O)O[C@H](C)c3ccccc3F)cc2)cc1 |
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| InChI | InChI=1S/C29H27FN2O5S/c1-4-35-26(33)17-20-9-13-22(14-10-20)38-23-15-11-21(12-16-23)28-27(19(3)37-32-28)31-29(34)36-18(2)24-7-5-6-8-25(24)30/h5-16,18H,4,17H2,1-3H3,(H,31,34)/t18-/m1/s1 |
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| InChIKey | YAJKYKWSNLQKEQ-GOSISDBHSA-N |
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| XLogP | 7.36 |
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| TPSA | 90.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.61 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate (CID 66963987) is ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(Sc2ccc(-c3noc(C)c3NC(=O)O[C@H](C)c3ccccc3F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate?
The InChIKey is YAJKYKWSNLQKEQ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27FN2O5S/c1-4-35-26(33)17-20-9-13-22(14-10-20)38-23-15-11-21(12-16-23)28-27(19(3)37-32-28)31-29(34)36-18(2)24-7-5-6-8-25(24)30/h5-16,18H,4,17H2,1-3H3,(H,31,34)/t18-/m1/s1.
What are the key properties of ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate has a molecular weight of 534.61 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 66963987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).