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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Wratizolin, 51287-57-1, Itcl, Denotivir [inn], Vratizolin, Polvir

Molecular Formula

C₁₈H₁₄ClN₃O₂S

Molecular Weight

371.8 g/mol

InChI Key

ZPBLNADJHWHOEP-UHFFFAOYSA-N

FDA UNII

W656S9I00W

Denotivir is an isothiazole derivative of 5-amino-3-methylisothiazolocarboxylic acid I with antiviral activity against human herpes simplex viruse types 1 and 2, and varicella zoster virus.

1 2D Structure

Denotivir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-benzamido-N-(4-chlorophenyl)-3-methyl-1,2-thiazole-4-carboxamide

2.1.2 InChI

InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)

2.1.3 InChI Key

ZPBLNADJHWHOEP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NSC(=C1C(=O)NC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

W656S9I00W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-(benzoylamino)-n-(4-chlorophenyl)-3-methyl-4-isothiazolecarboxamide

2. Bacpmi

3. Itcl

4. Wratizolin

2.3.2 Depositor-Supplied Synonyms

1. Wratizolin

2. 51287-57-1

3. Itcl

4. Denotivir [inn]

5. Vratizolin

6. Polvir

7. Vratizolin; Wratizolin

8. 5-benzamido-n-(4-chlorophenyl)-3-methyl-1,2-thiazole-4-carboxamide

9. Denotivir (inn)

10. W656s9i00w

11. 5-benzamido-4'-chloro-3-methyl-4-isothiazolecarboxanilide

12. 5-(benzoylamino)-n-(4-chlorophenyl)-3-methyl-4-isothiazolecarboxamide

13. 5-benzamido-n-(4-chlorophenyl)-3-methylisothiazole-4-carboxamide

14. Vratizolinum

15. T-15

16. Unii-w656s9i00w

17. P-chlorophenylamide Of 3-methyl-5-benzoylaminoizothiazole-4-carboxylic Acid

18. Polvir (tn)

19. 3-methyl-5-benzoylaminoisothiazole-4-carboxylic Acid P-chlorophenylamide

20. 5-(benzoylamino)-n-(p-chlorophenyl)-3-methyl-4-isothiazolecarboxamide

21. Denotivir [mart.]

22. Denotivir [who-dd]

23. Schembl147338

24. Chembl2104203

25. Dtxsid70199278

26. Zinc608304

27. Stl450987

28. 4-isothiazolecarboxamide, 5-(benzoylamino)-n-(p-chlorophenyl)-3-methyl-

29. Ft-0755612

30. D07789

31. Q11693881

32. N-(4-chlorophenyl)-3-methyl-5-[(phenylcarbonyl)amino]-1,2-thiazole-4-carboxamide

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄ClN₃O₂S
Molecular Weight	371.8 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	371.0495256 g/mol
Monoisotopic Mass	371.0495256 g/mol
Topological Polar Surface Area	99.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	479
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1