Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 15:05:25 UTC |
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Update Date | 2021-09-26 23:10:15 UTC |
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HMDB ID | HMDB0255450 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Naphtho[1,2-d]thiazol-2-amine |
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Description | Naphtho[1,2-d]thiazol-2-amine, also known as SKA-31, belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on Naphtho[1,2-d]thiazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naphtho[1,2-d]thiazol-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naphtho[1,2-d]thiazol-2-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | NC1=NC2=C(S1)C=CC1=CC=CC=C21 InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13) |
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Synonyms | Value | Source |
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SKA-31 | HMDB | Naphtho(1,2-D)thiazol-2-ylamine | HMDB |
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Chemical Formula | C11H8N2S |
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Average Molecular Weight | 200.26 |
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Monoisotopic Molecular Weight | 200.04081944 |
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IUPAC Name | naphtho[1,2-d][1,3]thiazol-2-amine |
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Traditional Name | naphtho[1,2-d][1,3]thiazol-2-amine |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC2=C(S1)C=CC1=CC=CC=C21 |
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InChI Identifier | InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13) |
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InChI Key | FECQXVPRUCCUIL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthothiazoles |
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Sub Class | Not Available |
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Direct Parent | Naphthothiazoles |
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Alternative Parents | |
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Substituents | - Naphthothiazole
- Naphthalene
- 1,3-benzothiazole
- Benzenoid
- 1,3-thiazol-2-amine
- Azole
- Thiazole
- Heteroaromatic compound
- Azacycle
- Primary amine
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Naphtho[1,2-d]thiazol-2-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC2=C(C=CC3=CC=CC=C32)S1 | 2276.5 | Semi standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC2=C(C=CC3=CC=CC=C32)S1 | 2115.8 | Standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC2=C(C=CC3=CC=CC=C32)S1 | 2868.9 | Standard polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC2=C(C=CC3=CC=CC=C32)S1)[Si](C)(C)C | 2278.2 | Semi standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC2=C(C=CC3=CC=CC=C32)S1)[Si](C)(C)C | 2264.4 | Standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC2=C(C=CC3=CC=CC=C32)S1)[Si](C)(C)C | 2703.2 | Standard polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=C(C=CC3=CC=CC=C32)S1 | 2505.1 | Semi standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=C(C=CC3=CC=CC=C32)S1 | 2292.0 | Standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=C(C=CC3=CC=CC=C32)S1 | 2949.6 | Standard polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC2=C(C=CC3=CC=CC=C32)S1)[Si](C)(C)C(C)(C)C | 2679.8 | Semi standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC2=C(C=CC3=CC=CC=C32)S1)[Si](C)(C)C(C)(C)C | 2672.1 | Standard non polar | 33892256 | Naphtho[1,2-d]thiazol-2-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC2=C(C=CC3=CC=CC=C32)S1)[Si](C)(C)C(C)(C)C | 2814.3 | Standard polar | 33892256 |
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