CAS 26638-53-9

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2 End Use APIs
7 Related Intermediates

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Also known as: 26638-53-9, 3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine, 3-chloro-6-methyldibenzo[c,f][1,2]thiazepin-11(6h)-one 5,5-dioxide, 3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one, 3s1w61h5zk, Mfcd07368146

Molecular Formula

C₁₄H₁₀ClNO₃S

Molecular Weight

307.8 g/mol

InChI Key

RGOFXWXKWORKIP-UHFFFAOYSA-N

FDA UNII

3S1W61H5ZK

1 2D Structure

CAS 26638-53-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one

2.1.2 InChI

InChI=1S/C14H10ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8H,1H3

2.1.3 InChI Key

RGOFXWXKWORKIP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=CC=CC=C2C(=O)C3=C(S1(=O)=O)C=C(C=C3)Cl

2.2 Other Identifiers

2.2.1 UNII

3S1W61H5ZK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 26638-53-9

2. 3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine

3. 3-chloro-6-methyldibenzo[c,f][1,2]thiazepin-11(6h)-one 5,5-dioxide

4. 3-chloro-6-methyl-5,5-dioxobenzo[c][2,1]benzothiazepin-11-one

5. 3s1w61h5zk

6. Mfcd07368146

7. 3-chloro-6-methyl-dibenzo(c,f)(1,2)thiazepin-11(6h)-one 5,5-dioxide

8. 3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo(c,f)(1,2)thiazepine

9. 3-chloro-6-methyl-dibenzo[c,f][1,2]thiazepin-11(6h)-one5,5-dioxide

10. Einecs 247-865-2

11. 3-chloro-6,11,-dihydro-6-methyl,5,511-trioxodibenzo[c,f][1,2]thiazepine

12. Unii-3s1w61h5zk

13. Schembl4258034

14. Dtxsid40949469

15. Ac-231

16. Zinc21298811

17. Akos015889342

18. Ds-10535

19. Sy030958

20. Am20040055

21. Cs-0144521

22. Ft-0651577

23. 638c539

24. A818540

25. Tianeptine Sodium Impurity C [ep Impurity]

26. Q-100334

27. 8-chloro-10-dioxo-11-methyl-dibenzo[c,f][1,2]thiazepine-5-one

28. 3-chloro-6,11-dihydro-6-methyl,5,511-trioxodibenzo[c,f][1,2]thiazepine

29. 3-chloro-6-methyl-5h-5lambda~6~-dibenzo[c,f][1,2]thiazepine-5,5,11(6h)-trione

30. 3-chloro-6-methyldibenzo(c,f)(1,2)thiazepin-11(6h)-one S,s-dioxide

31. Dibenzo(c,f)(1,2)thiazepin-11(6h)-one, 3-chloro-6-methyl-, 5,5-dioxide

32. 3-chloro-6-methyl-5,5-dioxo-benzo[c][2,1]benzothiazepin-11-one;3-chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine

2.4 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀ClNO₃S
Molecular Weight	307.8 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	307.0069920 g/mol
Monoisotopic Mass	307.0069920 g/mol
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	501
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