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    CAS-42399-49-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 42399-49-5, (2s-cis)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one, Unii-6rn4n3305m, (2s,3s)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one, 6rn4n3305m, (2s,3s)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5h)-one
    Molecular Formula
    C16H15NO3S
    Molecular Weight
    301.4  g/mol
    InChI Key
    LHBHZALHFIQJGJ-CABCVRRESA-N
    FDA UNII
    6RN4N3305M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
    2.1.2 InChI
    InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1
    2.1.3 InChI Key
    LHBHZALHFIQJGJ-CABCVRRESA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)C2C(C(=O)NC3=CC=CC=C3S2)O
    2.1.5 Isomeric SMILES
    COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)NC3=CC=CC=C3S2)O
    2.2 Other Identifiers
    2.2.1 UNII
    6RN4N3305M
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 42399-49-5

    2. (2s-cis)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one

    3. Unii-6rn4n3305m

    4. (2s,3s)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one

    5. 6rn4n3305m

    6. (2s,3s)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5h)-one

    7. Einecs 255-799-0

    8. (2s,3s)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2h-1,5-benzothiazepin-4-one

    9. Dtxsid6057744

    10. Ec 255-799-0

    11. Des[3-acetyl-5-(2-dimethylamino)ethyl] Diltiazem

    12. (2s,3s)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one

    13. (2s-cis)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one

    14. 1,5-benzothiazepin-4(5h)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2s-cis)-

    15. 3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5h)-one, (2s,3s)-

    16. 3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5h)-one

    17. (2s,3s)-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

    18. Mfcd01321316

    19. 27068-88-8

    20. Diltiazem Hydrochloride Imp. E (ep); Diltiazem Imp. E (ep); (2s,3s)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5h)-one; Diltiazem Hydrochloride Impurity E; Diltiazem Impurity E

    21. Mls001180963

    22. Schembl5020108

    23. Chembl1872519

    24. Dtxcid7031533

    25. (2s)-cis-(+)-hydroxy Lactum

    26. Amy8617

    27. Lhbhzalhfiqjgj-cabcvrresa-n

    28. Hms2791c04

    29. Tox21_113796

    30. Ac7780

    31. Akos015855558

    32. Akos015895094

    33. Ac-8056

    34. Ncgc00253672-01

    35. As-15328

    36. Smr000475704

    37. Cas-42399-49-5

    38. Cs-0107447

    39. D3661

    40. En300-7404439

    41. A825888

    42. Ac-509/25001342

    43. Diltiazem Impurity E; Cis(+) Hydroxy Diltiazem

    44. Brd-k83382329-001-06-8

    45. Q27265384

    46. Diltiazem Hydrochloride Impurity E [ep Impurity]

    47. (+)-(2s,3s)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one

    48. (+)-cis-2-(4-methoxyphenyl)-3-hydroxy-2,3-dihydro-1,5-benzothiazepin-4(5h)-one

    49. (2s,3s)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1 ,5-benzothiazepin-4(5h)-one

    50. (2s,3s)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepine-4(5h)-one

    51. (2s,3s)-2.3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-on

    52. Cis(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one

    53. Cis-(+)-2-(4'-methoxyphenyl)-3-hydroxy-2,3-dihydro-1,5-benzothiazepine-4(5h)-one

    54. Cis-(+)-2-(4-methoxyphenyl)-3-hydroxy-2,3-dihydro-1,5-benzothiazepine-4(5h)-one

    55. Cis-2-(4-methoxyphenyl)-2,3-dihydro-3-hydroxy -1,5-benzothiazepin-4(5h)-one

    56. Cis-2-(4-methoxyphenyl)-2,3-dihydro-3-hydroxy-1,5-benzothiazepin-4(5h)-one

    57. (2s,3s)-3-hydroxy-2-(4-methoxy-phenyl)-2,3-dihydro-5h-benzo[b][1,4]thiazepin-4-one

    58. (2s-cis)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one, 98%

    59. Des[3-acetyl-5-(2-dimethylamino)ethyl] Diltiazem; (2s,3s)-3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one; (2s-cis)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 301.4 g/mol
    Molecular Formula C16H15NO3S
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area83.9
    Heavy Atom Count21
    Formal Charge0
    Complexity371
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1