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    CAS 26638-53-9

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    CAS 26638-53-9
    Also known as: 26638-53-9, 3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine, 3-chloro-6-methyldibenzo[c,f][1,2]thiazepin-11(6h)-one 5,5-dioxide, 3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one, 3s1w61h5zk, Mfcd07368146
    Molecular Formula
    C14H10ClNO3S
    Molecular Weight
    307.8  g/mol
    InChI Key
    RGOFXWXKWORKIP-UHFFFAOYSA-N
    FDA UNII
    3S1W61H5ZK
    1 2D Structure

    CAS 26638-53-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one
    2.1.2 InChI
    InChI=1S/C14H10ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8H,1H3
    2.1.3 InChI Key
    RGOFXWXKWORKIP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=CC=CC=C2C(=O)C3=C(S1(=O)=O)C=C(C=C3)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    3S1W61H5ZK
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 26638-53-9

    2. 3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine

    3. 3-chloro-6-methyldibenzo[c,f][1,2]thiazepin-11(6h)-one 5,5-dioxide

    4. 3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one

    5. 3s1w61h5zk

    6. Mfcd07368146

    7. 3-chloro-6-methyl-dibenzo(c,f)(1,2)thiazepin-11(6h)-one 5,5-dioxide

    8. 3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo(c,f)(1,2)thiazepine

    9. 3-chloro-6-methyl-dibenzo[c,f][1,2]thiazepin-11(6h)-one5,5-dioxide

    10. Einecs 247-865-2

    11. 3-chloro-6,11,-dihydro-6-methyl,5,511-trioxodibenzo[c,f][1,2]thiazepine

    12. Unii-3s1w61h5zk

    13. Schembl4258034

    14. Dtxsid40949469

    15. Ac-231

    16. Zinc21298811

    17. Akos015889342

    18. Ds-10535

    19. Sy030958

    20. Am20040055

    21. Cs-0144521

    22. Ft-0651577

    23. 638c539

    24. A818540

    25. Tianeptine Sodium Impurity C [ep Impurity]

    26. Q-100334

    27. 8-chloro-10-dioxo-11-methyl-dibenzo[c,f][1,2]thiazepine-5-one

    28. 3-chloro-6,11-dihydro-6-methyl,5,511-trioxodibenzo[c,f][1,2]thiazepine

    29. 3-chloro-6-methyl-5h-5lambda~6~-dibenzo[c,f][1,2]thiazepine-5,5,11(6h)-trione

    30. 3-chloro-6-methyldibenzo(c,f)(1,2)thiazepin-11(6h)-one S,s-dioxide

    31. Dibenzo(c,f)(1,2)thiazepin-11(6h)-one, 3-chloro-6-methyl-, 5,5-dioxide

    32. 3-chloro-6-methyl-5,5-dioxo-benzo[c][2,1]benzothiazepin-11-one;3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine

    2.4 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 307.8 g/mol
    Molecular Formula C14H10ClNO3S
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count0
    Exact Mass307.0069920 g/mol
    Monoisotopic Mass307.0069920 g/mol
    Topological Polar Surface Area62.8 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity501
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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