About 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid
5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid (PubChem CID 23130859) has the molecular formula C24H27ClN3O5S2+
and a molecular weight of 537.08 g/mol. Its IUPAC name is 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid.
Molecular Properties
| Compound Name | 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid |
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| PubChem CID | 23130859 |
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| Molecular Formula | C24H27ClN3O5S2+ |
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| Molecular Weight | 537.08 g/mol |
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| Exact Mass | 536.11 |
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| IUPAC Name | 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid |
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| SMILES | C/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(C(=O)O)n1C |
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| InChI | InChI=1S/C24H26ClN3O5S2/c1-26-24-27(2)21(23(30)31)22(34-24)28(11-4-3-5-12-28)20(29)10-13-35(32,33)19-9-7-16-14-18(25)8-6-17(16)15-19/h6-9,14-15H,3-5,10-13H2,1-2H3/p+1/b26-24+ |
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| InChIKey | RBWOIQAFIOMFAD-SHHOIMCASA-O |
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| XLogP | 4.00 |
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| TPSA | 105.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.08 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid (CID 23130859) is 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid is C/N=c1/sc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)c(C(=O)O)n1C.
What is the InChIKey of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid?
The InChIKey is RBWOIQAFIOMFAD-SHHOIMCASA-O. The full InChI is InChI=1S/C24H26ClN3O5S2/c1-26-24-27(2)21(23(30)31)22(34-24)28(11-4-3-5-12-28)20(29)10-13-35(32,33)19-9-7-16-14-18(25)8-6-17(16)15-19/h6-9,14-15H,3-5,10-13H2,1-2H3/p+1/b26-24+.
What are the key properties of 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid?
5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid has a molecular weight of 537.08 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 23130859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).