Ethyl 2-((tert-butoxycarbonylamino)methyl)thiazole-4-carboxylate - ≥98% , CAS No.96929-05-4

CAS: 96929-05-4 Cat. No.: E196123 Molecular Weight: 286.35

GRADE & PURITY ≥98%

Synonyms

DTXSID90432932 | ethyl 2-(tert-butoxycarbonylamino)methylthiazole-4-carboxylate | ethyl 2-(N-t-butoxycarbonylamino)methylthiazol-4-carboxylate | ethyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-thiazole-4-carboxylate | ETHYL 2-(((TERT-BUTOXYCARBONYL)AMINO

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID90432932 | ethyl 2-(tert-butoxycarbonylamino)methylthiazole-4-carboxylate | ethyl 2-(N-t-butoxycarbonylamino)methylthiazol-4-carboxylate | ethyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1, 3-thiazole-4-carboxylate | ETHYL 2-(((TERT-BUTOXYCARBONYL)AMINO

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CSC(=N1)CNC(=O)OC(C)(C)C
• IUPAC Name: ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
• InChIKey: IIBLNWWFRAOZDR-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O4S/c1-5-17-10(15)8-7-19-9(14-8)6-13-11(16)18-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16)
• Isomeric SMILES: CCOC(=O)C1=CSC(=N1)CNC(=O)OC(C)(C)C
• Molecular Weight: 286.35
• Reaxy-Rn: 5290119
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5290119&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Carbamate esters Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Carbamic acid ester - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 286.350 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 286.099 Da
• Monoisotopic Mass: 286.099 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1