About 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 24900424) has the molecular formula C31H31N3O3S
and a molecular weight of 525.67 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
Molecular Properties
| Compound Name | 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one |
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| PubChem CID | 24900424 |
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| Molecular Formula | C31H31N3O3S |
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| Molecular Weight | 525.67 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one |
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| SMILES | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1 |
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| InChI | InChI=1S/C31H31N3O3S/c35-27-13-12-26(30-29(27)34-31(37)38-30)28(36)20-32-15-14-21-8-4-10-24(16-21)25-11-5-9-23(17-25)19-33-18-22-6-2-1-3-7-22/h1-13,16-17,28,32-33,35-36H,14-15,18-20H2,(H,34,37)/t28-/m0/s1 |
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| InChIKey | HXHAEKRMZXMRER-NDEPHWFRSA-N |
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| XLogP | 5.12 |
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| TPSA | 97.38 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.67 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 24900424) is 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(-c4cccc(CNCc5ccccc5)c4)c3)c2s1.
What is the InChIKey of 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is HXHAEKRMZXMRER-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31N3O3S/c35-27-13-12-26(30-29(27)34-31(37)38-30)28(36)20-32-15-14-21-8-4-10-24(16-21)25-11-5-9-23(17-25)19-33-18-22-6-2-1-3-7-22/h1-13,16-17,28,32-33,35-36H,14-15,18-20H2,(H,34,37)/t28-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 525.67 g/mol, XLogP of 5.12, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24900424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).