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    CAS 400827-64-7

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    CAS 400827-64-7
    Also known as: 400827-64-7, (6r,7r)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride, Schembl17978097, Dtxsid801338050, Mfcd30536245, 4-[2-((6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-ylsulfanyl)thiazole-4-yl]-1-methyl-pyridiniumchloride monohydrochloride
    Molecular Formula
    C16H16Cl2N4O3S3
    Molecular Weight
    479.4  g/mol
    InChI Key
    SCEMEDZWEIWQPU-WGSPLUPMSA-N
    1 2D Structure

    CAS 400827-64-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride
    2.1.2 InChI
    InChI=1S/C16H14N4O3S3.2ClH/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23;;/h2-6,11,14H,7,17H2,1H3;2*1H/t11-,14-;;/m1../s1
    2.1.3 InChI Key
    SCEMEDZWEIWQPU-WGSPLUPMSA-N
    2.1.4 Canonical SMILES
    C[N+]1=CC=C(C=C1)C2=CSC(=N2)SC3=C(N4C(C(C4=O)N)SC3)C(=O)O.Cl.[Cl-]
    2.1.5 Isomeric SMILES
    C[N+]1=CC=C(C=C1)C2=CSC(=N2)SC3=C(N4[C@@H]([C@@H](C4=O)N)SC3)C(=O)O.Cl.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 400827-64-7

    2. (6r,7r)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid;chloride;hydrochloride

    3. Schembl17978097

    4. Dtxsid801338050

    5. Mfcd30536245

    6. 4-[2-((6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-ylsulfanyl)thiazole-4-yl]-1-methyl-pyridiniumchloride Monohydrochloride

    7. Ds-19615

    8. Pyridinium,4-[2-[[(6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, Chloride, Monohydrochloride

    9. Cs-0163435

    10. D83779

    11. A924479

    12. 4-(2-(((6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)thio)thiazol-4-yl)-1-methylpyridin-1-iumchloridehydrochloride

    13. 4-(2-{[(6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium Hydrochloride Chloride

    2.3 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 479.4 g/mol
    Molecular Formula C16H16Cl2N4O3S3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass477.9761593 g/mol
    Monoisotopic Mass477.9761593 g/mol
    Topological Polar Surface Area179 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity638
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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