About 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 57393350) has the molecular formula C31H31N3O2S
and a molecular weight of 509.68 g/mol. Its IUPAC name is 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
Molecular Properties
| Compound Name | 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one |
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| PubChem CID | 57393350 |
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| Molecular Formula | C31H31N3O2S |
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| Molecular Weight | 509.68 g/mol |
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| Exact Mass | 509.21 |
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| IUPAC Name | 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one |
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| SMILES | O=c1[nH]c2c(O)ccc(CCNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1 |
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| InChI | InChI=1S/C31H31N3O2S/c35-28-13-12-25(30-29(28)34-31(36)37-30)15-17-32-16-14-22-8-4-10-26(18-22)27-11-5-9-24(19-27)21-33-20-23-6-2-1-3-7-23/h1-13,18-19,32-33,35H,14-17,20-21H2,(H,34,36) |
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| InChIKey | UGGHXKYYWLVRAE-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 77.15 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.68 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 57393350) is 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(CCNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1.
What is the InChIKey of 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is UGGHXKYYWLVRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2S/c35-28-13-12-25(30-29(28)34-31(36)37-30)15-17-32-16-14-22-8-4-10-26(18-22)27-11-5-9-24(19-27)21-33-20-23-6-2-1-3-7-23/h1-13,18-19,32-33,35H,14-17,20-21H2,(H,34,36).
What are the key properties of 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 509.68 g/mol, XLogP of 5.63, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 57393350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).