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    BUILDING BLOCK

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    Chemistry

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    Also known as: (e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic acid, 91815-15-5, 2-ethylbutyricanhydride, Schembl3833502, Bcp08973, Zinc38586996
    Molecular Formula
    C6H8N4O3S
    Molecular Weight
    216.22  g/mol
    InChI Key
    UFTDZEXQFNFPFR-YCRREMRBSA-N
    CAS 75028-24-9
    1 2D Structure

    CAS 75028-24-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetic acid
    2.1.2 InChI
    InChI=1S/C6H8N4O3S/c1-2-13-9-3(5(11)12)4-8-6(7)14-10-4/h2H2,1H3,(H,11,12)(H2,7,8,10)/b9-3+
    2.1.3 InChI Key
    UFTDZEXQFNFPFR-YCRREMRBSA-N
    2.1.4 Canonical SMILES
    CCON=C(C1=NSC(=N1)N)C(=O)O
    2.1.5 Isomeric SMILES
    CCO/N=C(\C1=NSC(=N1)N)/C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. (e)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetic Acid

    2. 91815-15-5

    3. 2-ethylbutyricanhydride

    4. Schembl3833502

    5. Bcp08973

    6. Zinc38586996

    7. 2-(5-amino-1,2,4-thiadiazole-3-yl)-2-(ethoxyimino)acetic Acid

    8. 2-(5-amino-l,2,4-thiadiazol-3-yl)-(z)-2-ethoxyiminoacetic Acid

    9. (z)-2-(5-amino-1,2,4-thiadiazole-3-yl)-2-(ethoxyimino)acetic Acid

    2.3 Create Date
    2014-03-07
    3 Chemical and Physical Properties
    Molecular Weight 216.22 g/mol
    Molecular Formula C6H8N4O3S
    XLogP31.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass216.03171130 g/mol
    Monoisotopic Mass216.03171130 g/mol
    Topological Polar Surface Area139 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity247
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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