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CAS 18480-53-0
PharmaCompass
  • Chemistry
CAS 18480-53-0
Also known as: 3,4-dichloroisothiazole-5-carboxylic acid, 18480-53-0, 3,4-dichloro-5-isothiazolecarboxylic acid, 5-isothiazolecarboxylic acid, 3,4-dichloro-, 3,4-dichloro-5-carboxyisothiazole, 3,4-dichloro-isothiazole-5-carboxylic acid
Molecular Formula
C4HCl2NO2S
Molecular Weight
198.017  g/mol
InChI Key
HQZKNCJWLIWCSV-UHFFFAOYSA-N
FDA UNII
1C7254T4E6

1 2D Structure

CAS 18480-53-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,4-dichloro-1,2-thiazole-5-carboxylic acid
2.1.2 InChI
InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)
2.1.3 InChI Key
HQZKNCJWLIWCSV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1(=C(SN=C1Cl)C(=O)O)Cl
2.2 Other Identifiers
2.2.1 UNII
1C7254T4E6
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 3,4-dichloroisothiazole-5-carboxylic Acid

2. 18480-53-0

3. 3,4-dichloro-5-isothiazolecarboxylic Acid

4. 5-isothiazolecarboxylic Acid, 3,4-dichloro-

5. 3,4-dichloro-5-carboxyisothiazole

6. 3,4-dichloro-isothiazole-5-carboxylic Acid

7. 5-isothiazolecarboxylicacid, 3,4-dichloro-

8. 3,4-dichloro-5-isothiazole Carboxylic Acid

9. Sbb066435

10. Dichloro-1,2-thiazole-5-carboxylic Acid

11. 3,4-dichloro-1,2-thiazole-5-carboxylic Acid

12. Mfcd03789232

13. Unii-1c7254t4e6

14. Ac1l2mfe

15. Dsstox_cid_21467

16. Dsstox_rid_79744

17. Dsstox_gsid_41467

18. Schembl1170450

19. Chembl3183876

20. Dtxsid7041467

21. Ctk0h5988

22. Hqzkncjwliwcsv-uhfffaoysa-n

23. Molport-000-154-042

24. Zinc1996304

25. Tox21_300870

26. 9662aa

27. Anw-44465

28. Akos006278926

29. 1c7254t4e6

30. Cs-w021795

31. Vt10118

32. Ks-000002f9

33. Ncgc00248195-01

34. Ncgc00254774-01

35. Aj-32305

36. Ak-28232

37. As-10714

38. Bp-10140

39. Kb-28192

40. Qc-10898

41. Sc-68788

42. 3,4-dichloro-5-isothiazole-carboxylic Acid

43. Ab0076260

44. Cas-18480-53-0

45. St2404578

46. Tc-133210

47. Ft-0645947

48. A15328

49. Q-9218

50. 480d530

51. I09-0567

52. 3,4-dichloroisothiazole-5-carboxylic Acid, Aldrichcpr

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 198.017 g/mol
Molecular Formula C4HCl2NO2S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass196.911 g/mol
Monoisotopic Mass196.911 g/mol
Topological Polar Surface Area78.4 A^2
Heavy Atom Count10
Formal Charge0
Complexity156
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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