About 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol
2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol (PubChem CID 153365593) has the molecular formula C23H27BrN2O4S
and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol.
Molecular Properties
| Compound Name | 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol |
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| PubChem CID | 153365593 |
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| Molecular Formula | C23H27BrN2O4S |
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| Molecular Weight | 507.45 g/mol |
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| Exact Mass | 506.09 |
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| IUPAC Name | 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol |
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| SMILES | COCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCO)cc3s2)cc1Br |
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| InChI | InChI=1S/C23H27BrN2O4S/c1-16-12-19-22(14-20(16)26(2)8-10-29-11-9-27)31-23(25-19)7-5-17-4-6-21(18(24)13-17)30-15-28-3/h4-7,12-14,27H,8-11,15H2,1-3H3 |
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| InChIKey | UUAXJFXIFBVKMX-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 64.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.45 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol (CID 153365593) is 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol is COCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCO)cc3s2)cc1Br.
What is the InChIKey of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol?
The InChIKey is UUAXJFXIFBVKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4S/c1-16-12-19-22(14-20(16)26(2)8-10-29-11-9-27)31-23(25-19)7-5-17-4-6-21(18(24)13-17)30-15-28-3/h4-7,12-14,27H,8-11,15H2,1-3H3.
What are the key properties of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol?
2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol has a molecular weight of 507.45 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethanol is sourced from PubChem (CID 153365593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).