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    BUILDING BLOCK

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    Also known as: 69689-86-7, Ethyl (2z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate, Schembl2455165, Schembl3087169
    Molecular Formula
    C45H37N3O3S
    Molecular Weight
    699.9  g/mol
    InChI Key
    FKRLRAWKHDWOEM-BCUHICPISA-N
    CAS 69689-86-7
    1 2D Structure

    CAS 69689-86-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate
    2.1.2 InChI
    InChI=1S/C45H37N3O3S/c1-2-50-42(49)41(48-51-45(37-27-15-6-16-28-37,38-29-17-7-18-30-38)39-31-19-8-20-32-39)40-33-52-43(46-40)47-44(34-21-9-3-10-22-34,35-23-11-4-12-24-35)36-25-13-5-14-26-36/h3-33H,2H2,1H3,(H,46,47)/b48-41-
    2.1.3 InChI Key
    FKRLRAWKHDWOEM-BCUHICPISA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(=NOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
    2.1.5 Isomeric SMILES
    CCOC(=O)/C(=N\OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 69689-86-7

    2. Ethyl (2z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate

    3. Schembl2455165

    4. Schembl3087169

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 699.9 g/mol
    Molecular Formula C45H37N3O3S
    XLogP311.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count14
    Exact Mass699.25556322 g/mol
    Monoisotopic Mass699.25556322 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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