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    CAS 161798-03-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 161798-03-4, Ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate, 5-thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester, Ethyl2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester, 5-thiazolecarboxylic acid, 2-(3-formyl-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester
    Molecular Formula
    C18H21NO4S
    Molecular Weight
    347.4  g/mol
    InChI Key
    AIQMFFCWDAIGNV-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
    2.1.3 InChI Key
    AIQMFFCWDAIGNV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 161798-03-4

    2. Ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

    3. 5-thiazolecarboxylic Acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, Ethyl Ester

    4. Ethyl2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

    5. 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic Acid Ethyl Ester

    6. 5-thiazolecarboxylic Acid, 2-(3-formyl-4-(2-methylpropoxy)phenyl)-4-methyl-, Ethyl Ester

    7. Febuxostat Impurity 2

    8. Ec 700-743-7

    9. 5-thiazolecarboxylicacid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, Ethyl Ester

    10. Schembl457516

    11. Dtxsid90447849

    12. Act06264

    13. Bcp23185

    14. Mfcd13194811

    15. Zinc39351848

    16. Akos005145710

    17. Ac-5910

    18. 2-(3-formyl-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic Acid Ethyl Ester

    19. As-19561

    20. Db-037993

    21. Am20090756

    22. Ft-0659111

    23. C73087

    24. 798e034

    25. Q-103513

    26. 5-thiazolecarboxylicacid,2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-,ethyl Ester

    27. Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5- Carboxylate

    28. Ethyl 2-[3-formyl-4-(2-methyl Propoxy)phenyl]-4-methyl-5-thiazolcarboxylate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 347.4 g/mol
    Molecular Formula C18H21NO4S
    XLogP34.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass347.11912932 g/mol
    Monoisotopic Mass347.11912932 g/mol
    Topological Polar Surface Area93.7 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity431
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1