CAS 26723-60-4

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Also known as: 26723-60-4, 3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide, 3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-ol, 3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-ol 5,5-dioxide, Mfcd07368144, 3-chloro-11-hydroxy-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide

Molecular Formula

C₁₄H₁₂ClNO₃S

Molecular Weight

309.8 g/mol

InChI Key

KBRSJPHSCOAFDR-UHFFFAOYSA-N

1 2D Structure

CAS 26723-60-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol

2.1.2 InChI

InChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3

2.1.3 InChI Key

KBRSJPHSCOAFDR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 26723-60-4

2. 3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide

3. 3-chloro-6-methyl-5,5-dioxo-11h-benzo[c][2,1]benzothiazepin-11-ol

4. 3-chloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepin-11-ol 5,5-dioxide

5. Mfcd07368144

6. 3-chloro-11-hydroxy-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide

7. Einecs 247-944-1

8. 3-chloro-6,11-dihydro-5,5-dioxo-11-hydroxy-6-methyldibenzo[c.f][1,2]thiazepine

9. Carbamicacidisopropylester

10. Dtxsid90949535

11. Kbrsjphscoafdr-uhfffaoysa-n

12. Ac-230

13. Akos015889298

14. Ds-0472

15. 3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol 5,5-dioxide:

16. Sy111787

17. Db-067673

18. Am20050221

19. Cs-0151122

20. Ns00051427

21. A818568

22. J-016526

23. 3-chloro-6,11-dihydro-5,5-dioxo-11-hydroxy-6-methyldibenzo[c,f][1,2]thiazepine, 95%

24. 3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-ol5,5-dioxide

25. 3-chloro-11-hydroxy-6-methyl-6,11-dihydro-5h-5lambda~6~-dibenzo[c,f][1,2]thiazepine-5,5-dione

26. 3-chloro-6 Pound Not11-dihydro-5 Pound Not5-dioxo-11-hydroxy-6-methyldibenzo[c Pound Notf][1 Pound Not2]thiazepine

27. 6-chloro-2-hydroxy-10-methyl-9??-thia-10-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,12,14-hexaene-9,9-dione

28. 6-chloro-2-hydroxy-10-methyl-9lambda6-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-9,9-dione

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂ClNO₃S
Molecular Weight	309.8 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66
Heavy Atom Count	20
Formal Charge	0
Complexity	464
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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