About [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
[1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (PubChem CID 88824865) has the molecular formula C22H24BrClN4O3S
and a molecular weight of 539.88 g/mol. Its IUPAC name is [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
Molecular Properties
| Compound Name | [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate |
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| PubChem CID | 88824865 |
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| Molecular Formula | C22H24BrClN4O3S |
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| Molecular Weight | 539.88 g/mol |
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| Exact Mass | 538.04 |
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| IUPAC Name | [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate |
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| SMILES | O=C(OC1CN(CCCBr)C[N+]1([O-])c1nc2ccc(CCCCl)cc2s1)c1cccnc1 |
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| InChI | InChI=1S/C22H24BrClN4O3S/c23-8-3-11-27-14-20(31-21(29)17-5-2-10-25-13-17)28(30,15-27)22-26-18-7-6-16(4-1-9-24)12-19(18)32-22/h2,5-7,10,12-13,20H,1,3-4,8-9,11,14-15H2 |
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| InChIKey | HEGLSVWMRDFJPJ-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 78.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.88 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (CID 88824865) is [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is O=C(OC1CN(CCCBr)C[N+]1([O-])c1nc2ccc(CCCCl)cc2s1)c1cccnc1.
What is the InChIKey of [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The InChIKey is HEGLSVWMRDFJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN4O3S/c23-8-3-11-27-14-20(31-21(29)17-5-2-10-25-13-17)28(30,15-27)22-26-18-7-6-16(4-1-9-24)12-19(18)32-22/h2,5-7,10,12-13,20H,1,3-4,8-9,11,14-15H2.
What are the key properties of [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
[1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate has a molecular weight of 539.88 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 88824865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).