About 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol
2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol (PubChem CID 135971426) has the molecular formula C30H32N6O3S
and a molecular weight of 556.69 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol.
Molecular Properties
| Compound Name | 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol |
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| PubChem CID | 135971426 |
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| Molecular Formula | C30H32N6O3S |
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| Molecular Weight | 556.69 g/mol |
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| Exact Mass | 556.23 |
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| IUPAC Name | 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol |
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| SMILES | COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C30H32N6O3S/c1-35-11-13-36(14-12-35)10-5-15-39-27-17-22-24(18-26(27)38-2)31-19-32-29(22)33-20-8-9-21(25(37)16-20)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19,37H,5,10-15H2,1-2H3,(H,31,32,33) |
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| InChIKey | CYXVEZJWVJIFPJ-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 95.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.69 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| 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 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol (CID 135971426) is 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol is COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?
The InChIKey is CYXVEZJWVJIFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-35-11-13-36(14-12-35)10-5-15-39-27-17-22-24(18-26(27)38-2)31-19-32-29(22)33-20-8-9-21(25(37)16-20)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19,37H,5,10-15H2,1-2H3,(H,31,32,33).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?
2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol has a molecular weight of 556.69 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 135971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).