About 2H-1,2-benzothiazine;1,10-phenanthroline
2H-1,2-benzothiazine;1,10-phenanthroline (PubChem CID 146319170) has the molecular formula C20H15N3S
and a molecular weight of 329.43 g/mol. Its IUPAC name is 2H-1,2-benzothiazine;1,10-phenanthroline.
Molecular Properties
| Compound Name | 2H-1,2-benzothiazine;1,10-phenanthroline |
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| PubChem CID | 146319170 |
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| Molecular Formula | C20H15N3S |
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| Molecular Weight | 329.43 g/mol |
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| Exact Mass | 329.10 |
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| IUPAC Name | 2H-1,2-benzothiazine;1,10-phenanthroline |
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| SMILES | C1=Cc2ccccc2SN1.c1cnc2c(c1)ccc1cccnc12 |
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| InChI | InChI=1S/C12H8N2.C8H7NS/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-4-8-7(3-1)5-6-9-10-8/h1-8H;1-6,9H |
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| InChIKey | SQZHVUFTJLACIS-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 37.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 329.43 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2H-1,2-benzothiazine;1,10-phenanthroline?
The IUPAC name of 2H-1,2-benzothiazine;1,10-phenanthroline (CID 146319170) is 2H-1,2-benzothiazine;1,10-phenanthroline.
What is the SMILES notation for 2H-1,2-benzothiazine;1,10-phenanthroline?
The canonical SMILES for 2H-1,2-benzothiazine;1,10-phenanthroline is C1=Cc2ccccc2SN1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 2H-1,2-benzothiazine;1,10-phenanthroline?
The InChIKey is SQZHVUFTJLACIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C8H7NS/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-4-8-7(3-1)5-6-9-10-8/h1-8H;1-6,9H.
What are the key properties of 2H-1,2-benzothiazine;1,10-phenanthroline?
2H-1,2-benzothiazine;1,10-phenanthroline has a molecular weight of 329.43 g/mol, XLogP of 5.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2-benzothiazine;1,10-phenanthroline is sourced from PubChem (CID 146319170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).