About [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate
[3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate (PubChem CID 88809067) has the molecular formula C22H23ClIN3O4S
and a molecular weight of 587.87 g/mol. Its IUPAC name is [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate.
Molecular Properties
| Compound Name | [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate |
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| PubChem CID | 88809067 |
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| Molecular Formula | C22H23ClIN3O4S |
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| Molecular Weight | 587.87 g/mol |
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| Exact Mass | 587.01 |
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| IUPAC Name | [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate |
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| SMILES | C=CCCCN1CC(OC(=O)c2ccc(I)o2)[N+]([O-])(c2nc3ccc(CCCl)cc3s2)C1 |
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| InChI | InChI=1S/C22H23ClIN3O4S/c1-2-3-4-11-26-13-20(31-21(28)17-7-8-19(24)30-17)27(29,14-26)22-25-16-6-5-15(9-10-23)12-18(16)32-22/h2,5-8,12,20H,1,3-4,9-11,13-14H2 |
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| InChIKey | XJZLRNLQCKWYNO-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 78.63 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
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.87 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate?
The IUPAC name of [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate (CID 88809067) is [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate.
What is the SMILES notation for [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate?
The canonical SMILES for [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate is C=CCCCN1CC(OC(=O)c2ccc(I)o2)[N+]([O-])(c2nc3ccc(CCCl)cc3s2)C1.
What is the InChIKey of [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate?
The InChIKey is XJZLRNLQCKWYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClIN3O4S/c1-2-3-4-11-26-13-20(31-21(28)17-7-8-19(24)30-17)27(29,14-26)22-25-16-6-5-15(9-10-23)12-18(16)32-22/h2,5-8,12,20H,1,3-4,9-11,13-14H2.
What are the key properties of [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate?
[3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate has a molecular weight of 587.87 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(2-chloroethyl)-1,3-benzothiazol-2-yl]-3-oxido-1-pent-4-enylimidazolidin-3-ium-4-yl] 5-iodofuran-2-carboxylate is sourced from PubChem (CID 88809067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).