CAS 42399-49-5

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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

CAS 42399-49-5

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 Formula	C₁₆H₁₅NO₃S
Molecular Weight	301.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.9
Heavy Atom Count	21
Formal Charge	0
Complexity	371
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1