About N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine
N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine (PubChem CID 134424662) has the molecular formula C25H27NOS
and a molecular weight of 389.56 g/mol. Its IUPAC name is N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine.
Molecular Properties
| Compound Name | N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine |
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| PubChem CID | 134424662 |
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| Molecular Formula | C25H27NOS |
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| Molecular Weight | 389.56 g/mol |
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| Exact Mass | 389.18 |
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| IUPAC Name | N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine |
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| SMILES | C=N/C=C(\SCc1ccc(OC(C)C)c(C#CC)c1)c1cccc2c1CCC2 |
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| InChI | InChI=1S/C25H27NOS/c1-5-8-21-15-19(13-14-24(21)27-18(2)3)17-28-25(16-26-4)23-12-7-10-20-9-6-11-22(20)23/h7,10,12-16,18H,4,6,9,11,17H2,1-3H3/b25-16- |
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| InChIKey | XHUPNFPFPTVHKF-XYGWBWBKSA-N |
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| XLogP | 6.27 |
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| TPSA | 21.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 389.56 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine (CID 134424662) is N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine is C=N/C=C(\SCc1ccc(OC(C)C)c(C#CC)c1)c1cccc2c1CCC2.
What is the InChIKey of N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine?
The InChIKey is XHUPNFPFPTVHKF-XYGWBWBKSA-N. The full InChI is InChI=1S/C25H27NOS/c1-5-8-21-15-19(13-14-24(21)27-18(2)3)17-28-25(16-26-4)23-12-7-10-20-9-6-11-22(20)23/h7,10,12-16,18H,4,6,9,11,17H2,1-3H3/b25-16-.
What are the key properties of N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine?
N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine has a molecular weight of 389.56 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(2,3-dihydro-1H-inden-4-yl)-2-[(4-propan-2-yloxy-3-prop-1-ynylphenyl)methylsulfanyl]ethenyl]methanimine is sourced from PubChem (CID 134424662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).