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    CAS 161798-01-2 manufacturers and suppliers on PharmaCompass

    DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

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    Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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    Bloomage is a one-stop source for CEP Sodium Hyaluronate and Hyaluronic Acid// FDA-inspected & GMP-certified.

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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as:
    Molecular Formula
    C14H13NO4S
    Molecular Weight
    291.32  g/mol
    InChI Key
    UIJOKDCOTANGQI-LCYFTJDESA-N
    CAS 161798-01-2
    1 2D Structure

    CAS 161798-01-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (2Z)-2-(3-formyl-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methyl-3H-1,3-thiazole-5-carboxylate
    2.1.2 InChI
    InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,15H,3H2,1-2H3/b13-9-
    2.1.3 InChI Key
    UIJOKDCOTANGQI-LCYFTJDESA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=C(NC(=C2C=CC(=O)C(=C2)C=O)S1)C
    2.1.5 Isomeric SMILES
    CCOC(=O)C1=C(N/C(=C/2\C=CC(=O)C(=C2)C=O)/S1)C
    2.2 Create Date
    2010-06-17
    3 Chemical and Physical Properties
    Molecular Weight 291.32 g/mol
    Molecular Formula C14H13NO4S
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass291.05652907 g/mol
    Monoisotopic Mass291.05652907 g/mol
    Topological Polar Surface Area97.8 A^2
    Heavy Atom Count20
    Formal Charge0
    Complexity611
    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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