About N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide
N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide (PubChem CID 170175587) has the molecular formula C21H19BrN6O4S2
and a molecular weight of 563.46 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide.
Molecular Properties
| Compound Name | N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide |
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| PubChem CID | 170175587 |
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| Molecular Formula | C21H19BrN6O4S2 |
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| Molecular Weight | 563.46 g/mol |
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| Exact Mass | 562.01 |
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| IUPAC Name | N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide |
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| SMILES | CC1(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc3scnc3c2)CC1 |
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| InChI | InChI=1S/C21H19BrN6O4S2/c1-21(4-5-21)34(29,30)28-18-17(13-2-3-16-15(8-13)27-12-33-16)19(26-11-25-18)31-6-7-32-20-23-9-14(22)10-24-20/h2-3,8-12H,4-7H2,1H3,(H,25,26,28) |
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| InChIKey | SSSYNSLQONEYBH-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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| TPSA | 129.08 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.46 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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 N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
The IUPAC name of N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide (CID 170175587) is N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide is CC1(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc3scnc3c2)CC1.
What is the InChIKey of N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
The InChIKey is SSSYNSLQONEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O4S2/c1-21(4-5-21)34(29,30)28-18-17(13-2-3-16-15(8-13)27-12-33-16)19(26-11-25-18)31-6-7-32-20-23-9-14(22)10-24-20/h2-3,8-12H,4-7H2,1H3,(H,25,26,28).
What are the key properties of N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide?
N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide has a molecular weight of 563.46 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-1-methylcyclopropane-1-sulfonamide is sourced from PubChem (CID 170175587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).