Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:56:17 UTC |
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Updated at | 2022-09-07 19:56:18 UTC |
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NP-MRD ID | NP0255434 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,4-dichloro-3-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid |
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Description | 4,4-Dichloro-3-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 4,4-dichloro-3-methyl-n-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid is found in Lamellodysidea herbacea. 4,4-Dichloro-3-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid is a moderately basic compound (based on its pKa). |
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Structure | CC(CC(=O)NC(CC(C)C(Cl)(Cl)Cl)C1=NC=CS1)C(Cl)Cl InChI=1S/C13H17Cl5N2OS/c1-7(11(14)15)5-10(21)20-9(12-19-3-4-22-12)6-8(2)13(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21) |
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Synonyms | Value | Source |
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4,4-Dichloro-3-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidate | Generator |
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Chemical Formula | C13H17Cl5N2OS |
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Average Mass | 426.6000 Da |
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Monoisotopic Mass | 423.95042 Da |
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IUPAC Name | 4,4-dichloro-3-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide |
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Traditional Name | 4,4-dichloro-3-methyl-N-[4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(=O)NC(CC(C)C(Cl)(Cl)Cl)C1=NC=CS1)C(Cl)Cl |
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InChI Identifier | InChI=1S/C13H17Cl5N2OS/c1-7(11(14)15)5-10(21)20-9(12-19-3-4-22-12)6-8(2)13(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21) |
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InChI Key | UITZQFPPPVQMTF-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiazoles |
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Direct Parent | Thiazoles |
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Alternative Parents | |
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Substituents | - Thiazole
- Heteroaromatic compound
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboximidic acid
- Organopnictogen compound
- Hydrocarbon derivative
- Alkyl halide
- Alkyl chloride
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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