About 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine
10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine (PubChem CID 129148162) has the molecular formula C50H30N4O2S2
and a molecular weight of 782.95 g/mol. Its IUPAC name is 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine.
Molecular Properties
| Compound Name | 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine |
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| PubChem CID | 129148162 |
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| Molecular Formula | C50H30N4O2S2 |
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| Molecular Weight | 782.95 g/mol |
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| Exact Mass | 782.18 |
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| IUPAC Name | 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine |
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| SMILES | c1ccc2c(c1)Oc1ccccc1N2c1cc(-c2nc3ccccc3s2)ccc1-c1ccc(-c2nc3ccccc3o2)cc1N1c2ccccc2Sc2ccccc21 |
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| InChI | InChI=1S/C50H30N4O2S2/c1-7-19-43-35(13-1)51-49(56-43)31-25-27-33(41(29-31)54-39-17-5-11-23-47(39)57-48-24-12-6-18-40(48)54)34-28-26-32(50-52-36-14-2-10-22-46(36)58-50)30-42(34)53-37-15-3-8-20-44(37)55-45-21-9-4-16-38(45)53/h1-30H |
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| InChIKey | BXBRCNCYOKNQGX-UHFFFAOYSA-N |
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| XLogP | 14.95 |
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| TPSA | 54.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 782.95 |
| LogP ≤ 5 | 14.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The IUPAC name of 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine (CID 129148162) is 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cc(-c2nc3ccccc3s2)ccc1-c1ccc(-c2nc3ccccc3o2)cc1N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The InChIKey is BXBRCNCYOKNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O2S2/c1-7-19-43-35(13-1)51-49(56-43)31-25-27-33(41(29-31)54-39-17-5-11-23-47(39)57-48-24-12-6-18-40(48)54)34-28-26-32(50-52-36-14-2-10-22-46(36)58-50)30-42(34)53-37-15-3-8-20-44(37)55-45-21-9-4-16-38(45)53/h1-30H.
What are the key properties of 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine has a molecular weight of 782.95 g/mol, XLogP of 14.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-(1,3-benzothiazol-2-yl)-2-[4-(1,3-benzoxazol-2-yl)-2-phenothiazin-10-ylphenyl]phenyl]phenoxazine is sourced from PubChem (CID 129148162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).