About 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol (PubChem CID 138712287) has the molecular formula C40H30FIN2OS
and a molecular weight of 732.66 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol.
Molecular Properties
| Compound Name | 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol |
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| PubChem CID | 138712287 |
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| Molecular Formula | C40H30FIN2OS |
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| Molecular Weight | 732.66 g/mol |
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| Exact Mass | 732.11 |
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| IUPAC Name | 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol |
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| SMILES | CC(C)(C)c1cc(I)cc(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(-c4ccc(F)cc4)cc3s2)c1O |
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| InChI | InChI=1S/C40H30FIN2OS/c1-40(2,3)34-22-29(42)19-27(38(34)45)23-43-35-14-7-6-12-32(35)39-44-37-33(31-13-8-10-25-9-4-5-11-30(25)31)20-26(21-36(37)46-39)24-15-17-28(41)18-16-24/h4-23,45H,1-3H3/b43-23+ |
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| InChIKey | FDTHUPFQEXJWEI-MODVXTFTSA-N |
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| XLogP | 11.95 |
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| TPSA | 45.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 732.66 |
| LogP ≤ 5 | 11.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
The IUPAC name of 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol (CID 138712287) is 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol.
What is the SMILES notation for 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
The canonical SMILES for 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol is CC(C)(C)c1cc(I)cc(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(-c4ccc(F)cc4)cc3s2)c1O.
What is the InChIKey of 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
The InChIKey is FDTHUPFQEXJWEI-MODVXTFTSA-N. The full InChI is InChI=1S/C40H30FIN2OS/c1-40(2,3)34-22-29(42)19-27(38(34)45)23-43-35-14-7-6-12-32(35)39-44-37-33(31-13-8-10-25-9-4-5-11-30(25)31)20-26(21-36(37)46-39)24-15-17-28(41)18-16-24/h4-23,45H,1-3H3/b43-23+.
What are the key properties of 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol has a molecular weight of 732.66 g/mol, XLogP of 11.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[6-(4-fluorophenyl)-4-naphthalen-1-yl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol is sourced from PubChem (CID 138712287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).