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    302964-02-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 302964-02-9, 2-n-boc-amino-thiazole-5-carboxylic acid, 2-boc-aminothiazole-5-carboxylic acid, 2-(tert-butoxycarbonylamino)thiazole-5-carboxylic acid, 2-n-boc-aminothiazole-5-carboxylic acid, 2-(boc-amino)thiazole-5-carboxylic acid
    Molecular Formula
    C9H12N2O4S
    Molecular Weight
    244.27  g/mol
    InChI Key
    QNFLEDLPOVONCN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic acid
    2.1.2 InChI
    InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-4-5(16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
    2.1.3 InChI Key
    QNFLEDLPOVONCN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC1=NC=C(S1)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 302964-02-9

    2. 2-n-boc-amino-thiazole-5-carboxylic Acid

    3. 2-boc-aminothiazole-5-carboxylic Acid

    4. 2-(tert-butoxycarbonylamino)thiazole-5-carboxylic Acid

    5. 2-n-boc-aminothiazole-5-carboxylic Acid

    6. 2-(boc-amino)thiazole-5-carboxylic Acid

    7. 2-(n-boc)-aminothiazole-5-carboxylic Acid

    8. 2-((tert-butoxycarbonyl)amino)thiazole-5-carboxylic Acid

    9. 5-thiazolecarboxylic Acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-

    10. Mfcd06796614

    11. 2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-5-carboxylic Acid

    12. 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylic Acid

    13. 2-tert-butoxycarbonylamino-thiazole-5-carboxylic Acid

    14. Schembl951493

    15. Dtxsid40624128

    16. Qnfledlpovoncn-uhfffaoysa-n

    17. 2-boc-aminothiazole-5-carboxylicacid

    18. Bbl101020

    19. Stl554814

    20. Akos005073075

    21. Ab29494

    22. Cs-w003341

    23. Hc-0747

    24. Sy006797

    25. Am20090414

    26. B4552

    27. Ft-0646107

    28. En300-128916

    29. 2-tert-butoxycarbonylaminothiazole-5-carboxylic Acid

    30. Q-102479

    31. 2-n-boc-amino-thiazole-5-carboxylic Acid, Aldrichcpr

    32. Z1505691107

    33. 2-amino-1,3-thiazole-5-carboxylic Acid, N-boc Protected

    34. 2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-1,3-thiazole-5-carboxylic Acid

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 244.27 g/mol
    Molecular Formula C9H12N2O4S
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area117
    Heavy Atom Count16
    Formal Charge0
    Complexity290
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1