About ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid
ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid (PubChem CID 167475877) has the molecular formula C21H18F3N2O5PS2
and a molecular weight of 530.49 g/mol. Its IUPAC name is ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid.
Molecular Properties
| Compound Name | ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid |
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| PubChem CID | 167475877 |
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| Molecular Formula | C21H18F3N2O5PS2 |
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| Molecular Weight | 530.49 g/mol |
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| Exact Mass | 530.03 |
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| IUPAC Name | ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid |
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| SMILES | CCOP(=O)(O)c1ccc(NSc2csc(C#Cc3cccc(OC(F)(F)F)c3)n2)c(OC)c1 |
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| InChI | InChI=1S/C21H18F3N2O5PS2/c1-3-30-32(27,28)16-8-9-17(18(12-16)29-2)26-34-20-13-33-19(25-20)10-7-14-5-4-6-15(11-14)31-21(22,23)24/h4-6,8-9,11-13,26H,3H2,1-2H3,(H,27,28) |
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| InChIKey | YQALYFCHEXOGDS-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 89.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.49 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
The IUPAC name of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid (CID 167475877) is ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid.
What is the SMILES notation for ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
The canonical SMILES for ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid is CCOP(=O)(O)c1ccc(NSc2csc(C#Cc3cccc(OC(F)(F)F)c3)n2)c(OC)c1.
What is the InChIKey of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
The InChIKey is YQALYFCHEXOGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N2O5PS2/c1-3-30-32(27,28)16-8-9-17(18(12-16)29-2)26-34-20-13-33-19(25-20)10-7-14-5-4-6-15(11-14)31-21(22,23)24/h4-6,8-9,11-13,26H,3H2,1-2H3,(H,27,28).
What are the key properties of ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid?
ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid has a molecular weight of 530.49 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid is sourced from PubChem (CID 167475877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).