About 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 59296533) has the molecular formula C21H16F3N3OS
and a molecular weight of 415.44 g/mol. Its IUPAC name is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.
Molecular Properties
| Compound Name | 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one |
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| PubChem CID | 59296533 |
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| Molecular Formula | C21H16F3N3OS |
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| Molecular Weight | 415.44 g/mol |
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| Exact Mass | 415.10 |
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| IUPAC Name | 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one |
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| SMILES | [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccccc3C)C2=S)cc1C(F)(F)F |
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| InChI | InChI=1S/C21H16F3N3OS/c1-13-6-3-4-7-17(13)27-19(29)26(18(28)20(27)10-5-11-20)14-8-9-16(25-2)15(12-14)21(22,23)24/h3-4,6-9,12H,5,10-11H2,1H3 |
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| InChIKey | AJQAYWDOSZZMGP-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 27.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 415.44 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 59296533) is 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccccc3C)C2=S)cc1C(F)(F)F.
What is the InChIKey of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is AJQAYWDOSZZMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-13-6-3-4-7-17(13)27-19(29)26(18(28)20(27)10-5-11-20)14-8-9-16(25-2)15(12-14)21(22,23)24/h3-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 415.44 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(2-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 59296533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).