| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 07:14:49 UTC |
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| Updated at | 2022-09-12 07:14:49 UTC |
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| NP-MRD ID | NP0326035 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-[(1r)-1-[(1-hydroxyethylidene)amino]ethyl]-n-(2-phenylethyl)-1,3-thiazole-4-carboximidic acid |
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| Description | Neobacillamide A belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group. 2-[(1r)-1-[(1-hydroxyethylidene)amino]ethyl]-n-(2-phenylethyl)-1,3-thiazole-4-carboximidic acid is found in Bacillus vallismortis. Based on a literature review very few articles have been published on Neobacillamide A. |
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| Structure | C[C@@H](N=C(C)O)C1=NC(=CS1)C(O)=NCCC1=CC=CC=C1 InChI=1S/C16H19N3O2S/c1-11(18-12(2)20)16-19-14(10-22-16)15(21)17-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,21)(H,18,20)/t11-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H19N3O2S |
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| Average Mass | 317.4100 Da |
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| Monoisotopic Mass | 317.11980 Da |
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| IUPAC Name | 2-[(1R)-1-[(1-hydroxyethylidene)amino]ethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboximidic acid |
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| Traditional Name | 2-[(1R)-1-[(1-hydroxyethylidene)amino]ethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboximidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H](N=C(C)O)C1=NC(=CS1)C(O)=NCCC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C16H19N3O2S/c1-11(18-12(2)20)16-19-14(10-22-16)15(21)17-9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,21)(H,18,20)/t11-/m1/s1 |
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| InChI Key | MEBSKLSELLTMAT-LLVKDONJSA-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 thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group. |
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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 | Thiazolecarboxamides |
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| Alternative Parents | |
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| Substituents | - 2-heteroaryl carboxamide
- Thiazolecarboxamide
- 2,4-disubstituted 1,3-thiazole
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- 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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