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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 101530-10-3, Latoconazole, Astat, Nnd-318, Tjn-318, Lanoconazole [inn]

Molecular Formula

C₁₄H₁₀ClN₃S₂

Molecular Weight

319.8 g/mol

InChI Key

ZRTQSJFIDWNVJW-WYMLVPIESA-N

FDA UNII

4E7858311F

1 2D Structure

Lanoconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

2.1.2 InChI

InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+

2.1.3 InChI Key

ZRTQSJFIDWNVJW-WYMLVPIESA-N

2.1.4 Canonical SMILES

C1C(SC(=C(C#N)N2C=CN=C2)S1)C3=CC=CC=C3Cl

2.1.5 Isomeric SMILES

C1C(S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=CC=CC=C3Cl

2.2 Other Identifiers

2.2.1 UNII

4E7858311F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-1-imidazolylacetonitrile

2. Latoconazole

3. Latoconazole, (e)-isomer

4. Latoconazole, (z)-isomer

5. Nnd 318

6. Nnd-318

2.3.2 Depositor-Supplied Synonyms

1. 101530-10-3

2. Latoconazole

3. Astat

4. Nnd-318

5. Tjn-318

6. Lanoconazole [inn]

7. 126509-69-1

8. (2e)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

9. Dsstox_gsid_46428

10. 153222-93-6

11. 4e7858311f

12. 1h-imidazole-1-acetonitrile, Alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-, (alphae)-

13. 1h-imidazole-1-acetonitrile, Alpha-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-, (alphae)-

14. Brn 4819111

15. [4-(2-chloro-phenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile

16. Unii-4e7858311f

17. Ncgc00164544-01

18. Astat (tn)

19. Lanoconazole [mi]

20. (4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-1-imidazolylacetonitrile

21. Lanoconazole [jan]

22. Lanoconazole (jp17/inn)

23. (+-)-(e)-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-1-imidazolylacetonitrile

24. (e)-alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-1h-imidazole-1-acetonitrile

25. Lanoconazole [mart.]

26. Lanoconazole [who-dd]

27. Schembl342635

28. Chembl1555126

29. Chebi:31761

30. Amy32553

31. Bdbm50248305

32. 2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile

33. Akos015900193

34. Ac-5318

35. At35543

36. (+-)-alpha-((e)-4-(o-chlorophenyl)-1,3-dithiolan-2-ylidene)imidazole-1-acetonitrile

37. (2e)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile

38. 1h-imidazole-1-acetonitrile, Alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-

39. 1h-imidazole-1-acetonitrile, Alpha-(4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene)-, (e)-(+-)-

40. As-12927

41. Lanoconazole 100 Microg/ml In Acetonitrile

42. D01092

43. Lanoconazole, Vetranal(tm), Analytical Standard

44. 530l103

45. Sr-01000945047

46. J-000422

47. Sr-01000945047-1

48. Q27259479

49. Alpha-[4-(2-chlorophenyl)-1,3-dithiolane-2-ylidene]-1h-imidazole-1-acetonitrile

50. (+/-)-.alpha.-((e)-4-(o-chlorophenyl)-1,3-dithiolan-2-ylidene)imidazole-1-acetonitrile

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀ClN₃S₂
Molecular Weight	319.8 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	319.0004674 g/mol
Monoisotopic Mass	319.0004674 g/mol
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	445
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1