About 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine (PubChem CID 56929718) has the molecular formula C20H16F4N6O2S2
and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine.
Molecular Properties
| Compound Name | 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine |
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| PubChem CID | 56929718 |
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| Molecular Formula | C20H16F4N6O2S2 |
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| Molecular Weight | 512.51 g/mol |
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| Exact Mass | 512.07 |
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| IUPAC Name | 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine |
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| SMILES | N#CN/C(=N\c1ccccc1F)Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1 |
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| InChI | InChI=1S/C20H16F4N6O2S2/c21-15-3-1-2-4-16(15)30-19(27-12-25)29-14-7-5-13(6-8-14)17-11-26-18(33-17)9-10-28-34(31,32)20(22,23)24/h1-8,11,28H,9-10H2,(H2,27,29,30) |
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| InChIKey | NYIXJZKROKJGHP-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 119.27 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 512.51 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The IUPAC name of 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine (CID 56929718) is 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine.
What is the SMILES notation for 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The canonical SMILES for 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine is N#CN/C(=N\c1ccccc1F)Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The InChIKey is NYIXJZKROKJGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O2S2/c21-15-3-1-2-4-16(15)30-19(27-12-25)29-14-7-5-13(6-8-14)17-11-26-18(33-17)9-10-28-34(31,32)20(22,23)24/h1-8,11,28H,9-10H2,(H2,27,29,30).
What are the key properties of 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine has a molecular weight of 512.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine is sourced from PubChem (CID 56929718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).