About 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium
2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium (PubChem CID 158040239) has the molecular formula C47H25N3O16Re3S
and a molecular weight of 1478.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium.
Molecular Properties
| Compound Name | 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium |
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| PubChem CID | 158040239 |
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| Molecular Formula | C47H25N3O16Re3S |
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| Molecular Weight | 1478.41 g/mol |
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| Exact Mass | 1479.96 |
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| IUPAC Name | 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium |
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| SMILES | Oc1cccc2cccnc12.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[Re].[Re] |
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| InChI | InChI=1S/C13H9NO2.C13H9NOS.C9H7NO.12CO.3Re/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;11-8-5-1-3-7-4-2-6-10-9(7)8;12*1-2;;;/h2*1-8,15H;1-6,11H;;;;;;;;;;;;;;; |
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| InChIKey | LVRWINZQHLJGNI-UHFFFAOYSA-N |
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| XLogP | 8.35 |
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| TPSA | 351.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1478.41 |
| LogP ≤ 5 | 8.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium (CID 158040239) is 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium is Oc1cccc2cccnc12.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[Re].[Re].
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium?
The InChIKey is LVRWINZQHLJGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C13H9NOS.C9H7NO.12CO.3Re/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;11-8-5-1-3-7-4-2-6-10-9(7)8;12*1-2;;;/h2*1-8,15H;1-6,11H;;;;;;;;;;;;;;;.
What are the key properties of 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium?
2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium has a molecular weight of 1478.41 g/mol, XLogP of 8.35, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol;carbon monoxide;quinolin-8-ol;rhenium is sourced from PubChem (CID 158040239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).