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    CAS 7113-10-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2-phenylthiazole-4-carboxylic acid, 7113-10-2, 2-phenyl-4-carboxythiazole, 4-thiazolecarboxylic acid, 2-phenyl-, Mls000773831, 2-phenyl-thiazole-4-carboxylic acid
    Molecular Formula
    C10H7NO2S
    Molecular Weight
    205.23  g/mol
    InChI Key
    IBUSLNJQKLZPNR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-phenyl-1,3-thiazole-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C10H7NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
    2.1.3 InChI Key
    IBUSLNJQKLZPNR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2-phenylthiazole-4-carboxylic Acid

    2. 7113-10-2

    3. 2-phenyl-4-carboxythiazole

    4. 4-thiazolecarboxylic Acid, 2-phenyl-

    5. Mls000773831

    6. 2-phenyl-thiazole-4-carboxylic Acid

    7. Smr000364704

    8. Sdccgmls-0066001.p001

    9. 4-carboxy-2-phenylthiazole

    10. Oprea1_695170

    11. Schembl352152

    12. Cid_138928

    13. Chembl1406848

    14. Bdbm63710

    15. Dtxsid60221330

    16. 2-phenylthiazole-4-carboxylicacid

    17. Hms1732m09

    18. Hms2748i03

    19. Zinc158872

    20. Bcp27264

    21. Mfcd00141954

    22. Stl352653

    23. Vt1249

    24. Akos001121372

    25. Ab03809

    26. Cs-w003986

    27. Phenyl-1,3-thiazole-4-carboxylic Acid

    28. Ncgc00246130-01

    29. 12f-317s

    30. 2-phenyl-1.3-thiazole-4-carboxylic Acid

    31. Ac-28029

    32. Bp-10667

    33. 2-phenyl-4-thiazolecarboxylic Acid

    34. Db-025925

    35. Am20041062

    36. Ft-0660542

    37. A19576

    38. J-510274

    39. 2-phenyl-1,3-thiazole-4-carboxylic Acid, Aldrichcpr

    40. Z56756826

    41. F2147-0618

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 205.23 g/mol
    Molecular Formula C10H7NO2S
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass205.01974964 g/mol
    Monoisotopic Mass205.01974964 g/mol
    Topological Polar Surface Area78.4 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity216
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1