Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
C47H51F4N9O4S2Si — CID 155592917
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1F
InChIInChI=1S/C47H51F4N9O4S2Si/c1-8-63-43(61)41-39(16-12-24-64-37-22-19-32(28-35(37)48)13-11-23-58(3)29-33-17-20-34(21-18-33)46(56-57-46)47(49,50)51)66-44(52-41)59(4)40-27-31(2)42(55-54-40)53-45-60(30-62-25-26-67(5,6)7)36-14-9-10-15-38(36)65-45/h9-10,14-15,17-22,27-28H,8,12,16,23-26,29-30H2,1-7H3/b53-45-
InChIKeyQUMHBRUREWSKFT-ILGOBNGASA-N
MW974.20 g/mol
LogP10.56
Rot. Bonds19
About Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592917) has the molecular formula C47H51F4N9O4S2Si and a molecular weight of 974.20 g/mol. Its IUPAC name is ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
Molecular Properties
| Compound Name | Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate |
|---|---|
| PubChem CID | 155592917 |
| Molecular Formula | C47H51F4N9O4S2Si |
| Molecular Weight | 974.20 g/mol |
| Exact Mass | 973.32 |
| IUPAC Name | ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate |
| SMILES | CCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1F |
| InChI | InChI=1S/C47H51F4N9O4S2Si/c1-8-63-43(61)41-39(16-12-24-64-37-22-19-32(28-35(37)48)13-11-23-58(3)29-33-17-20-34(21-18-33)46(56-57-46)47(49,50)51)66-44(52-41)59(4)40-27-31(2)42(55-54-40)53-45-60(30-62-25-26-67(5,6)7)36-14-9-10-15-38(36)65-45/h9-10,14-15,17-22,27-28H,8,12,16,23-26,29-30H2,1-7H3/b53-45- |
| InChIKey | QUMHBRUREWSKFT-ILGOBNGASA-N |
| XLogP | 10.56 |
| TPSA | 131.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 974.20 |
| LogP ≤ 5 | 10.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592917) is ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)Cc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1F.
What is the InChIKey of Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QUMHBRUREWSKFT-ILGOBNGASA-N. The full InChI is InChI=1S/C47H51F4N9O4S2Si/c1-8-63-43(61)41-39(16-12-24-64-37-22-19-32(28-35(37)48)13-11-23-58(3)29-33-17-20-34(21-18-33)46(56-57-46)47(49,50)51)66-44(52-41)59(4)40-27-31(2)42(55-54-40)53-45-60(30-62-25-26-67(5,6)7)36-14-9-10-15-38(36)65-45/h9-10,14-15,17-22,27-28H,8,12,16,23-26,29-30H2,1-7H3/b53-45-.
What are the key properties of Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 974.20 g/mol, XLogP of 10.56, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[3-[2-fluoro-4-[3-[methyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[methyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155592917 — identifiers, structure, computed properties (public domain)
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