About methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate
methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate (PubChem CID 57399942) has the molecular formula C27H23N5O5S
and a molecular weight of 529.58 g/mol. Its IUPAC name is methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate |
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| PubChem CID | 57399942 |
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| Molecular Formula | C27H23N5O5S |
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| Molecular Weight | 529.58 g/mol |
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| Exact Mass | 529.14 |
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| IUPAC Name | methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate |
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| SMILES | COC(=O)c1cccc(Cn2cc(COc3cccc(NC(=O)Cn4sc5ccccc5c4=O)c3)nn2)c1 |
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| InChI | InChI=1S/C27H23N5O5S/c1-36-27(35)19-7-4-6-18(12-19)14-31-15-21(29-30-31)17-37-22-9-5-8-20(13-22)28-25(33)16-32-26(34)23-10-2-3-11-24(23)38-32/h2-13,15H,14,16-17H2,1H3,(H,28,33) |
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| InChIKey | YKCZQAOHMDHQHP-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 117.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.58 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate (CID 57399942) is methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc(COc3cccc(NC(=O)Cn4sc5ccccc5c4=O)c3)nn2)c1.
What is the InChIKey of methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate?
The InChIKey is YKCZQAOHMDHQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S/c1-36-27(35)19-7-4-6-18(12-19)14-31-15-21(29-30-31)17-37-22-9-5-8-20(13-22)28-25(33)16-32-26(34)23-10-2-3-11-24(23)38-32/h2-13,15H,14,16-17H2,1H3,(H,28,33).
What are the key properties of methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate?
methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate has a molecular weight of 529.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 57399942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).