About N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid
N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid (PubChem CID 143998257) has the molecular formula C24H21BClF2N5O3S
and a molecular weight of 543.79 g/mol. Its IUPAC name is N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid.
Molecular Properties
| Compound Name | N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid |
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| PubChem CID | 143998257 |
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| Molecular Formula | C24H21BClF2N5O3S |
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| Molecular Weight | 543.79 g/mol |
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| Exact Mass | 543.11 |
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| IUPAC Name | N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid |
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| SMILES | CC.Fc1cc(Oc2nccnc2Cl)ccc1Nc1nc2ccccc2s1.OB(O)c1ccnc(F)c1 |
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| InChI | InChI=1S/C17H10ClFN4OS.C5H5BFNO2.C2H6/c18-15-16(21-8-7-20-15)24-10-5-6-12(11(19)9-10)22-17-23-13-3-1-2-4-14(13)25-17;7-5-3-4(6(9)10)1-2-8-5;1-2/h1-9H,(H,22,23);1-3,9-10H;1-2H3 |
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| InChIKey | WMNZMJJCUFXYMK-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 113.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.79 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?
The IUPAC name of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid (CID 143998257) is N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid.
What is the SMILES notation for N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?
The canonical SMILES for N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid is CC.Fc1cc(Oc2nccnc2Cl)ccc1Nc1nc2ccccc2s1.OB(O)c1ccnc(F)c1.
What is the InChIKey of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?
The InChIKey is WMNZMJJCUFXYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4OS.C5H5BFNO2.C2H6/c18-15-16(21-8-7-20-15)24-10-5-6-12(11(19)9-10)22-17-23-13-3-1-2-4-14(13)25-17;7-5-3-4(6(9)10)1-2-8-5;1-2/h1-9H,(H,22,23);1-3,9-10H;1-2H3.
What are the key properties of N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid?
N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid has a molecular weight of 543.79 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine;ethane;(2-fluoro-4-pyridinyl)boronic acid is sourced from PubChem (CID 143998257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).