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    BUILDING BLOCK

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    Chemistry

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    Also known as: 155723-02-7, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[(1z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (6r,7r)-, Schembl12858472, Mfcd12407319, Zinc35995407, Akos025402141
    Molecular Formula
    C13H13N3O3S2
    Molecular Weight
    323.4  g/mol
    InChI Key
    SDEIKNWRVHSKQN-FSZPXCJPSA-N
    CAS 155723-02-7
    1 2D Structure

    CAS 155723-02-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H13N3O3S2/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19/h2-3,5,9,12H,4,14H2,1H3,(H,18,19)/b3-2-/t9-,12-/m1/s1
    2.1.3 InChI Key
    SDEIKNWRVHSKQN-FSZPXCJPSA-N
    2.1.4 Canonical SMILES
    CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)N)SC2)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=C(SC=N1)/C=C\C2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 155723-02-7

    2. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-3-[(1z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (6r,7r)-

    3. Schembl12858472

    4. Mfcd12407319

    5. Zinc35995407

    6. Akos025402141

    7. Ac-5549

    8. (6r,7r)-7-amino-3-[(1z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 323.4 g/mol
    Molecular Formula C13H13N3O3S2
    XLogP3-1.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count3
    Exact Mass323.03983363 g/mol
    Monoisotopic Mass323.03983363 g/mol
    Topological Polar Surface Area150 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity549
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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