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Home Fluorides 1161233-85-7
1161233-85-7,MFCD17215196
Catalog No.:AA000BLS

1161233-85-7 | 4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-

Pack Size
Purity
Availability
Price(USD)
Quantity
  
5mg
98+%
in stock  
$13.00   $9.00
- +
10mg
98+%
in stock  
$16.00   $11.00
- +
50mg
98+%
in stock  
$75.00   $53.00
- +
100mg
98+%
in stock  
$149.00   $104.00
- +
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA000BLS
Chemical Name:
4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-
CAS Number:
1161233-85-7
Molecular Formula:
C17H16F3N3O5S
Molecular Weight:
431.3862
MDL Number:
MFCD17215196
SMILES:
C[C@H]1COC2(O1)CCN(CC2)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N+](=O)[O-]
Properties
Computed Properties
 
Complexity:
720  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
9  
Rotatable Bond Count:
1  
XLogP3:
2.9  

Upstream Synthesis Route

[1]Patent:EP2380886,2011,A1,.Locationinpatent:Page/Pagecolumn8

[2]Patent:WO2011/132070,2011,A1,.Locationinpatent:Page/Pagecolumn12-13

[1]Patent:EP2380886,2011,A1,.Locationinpatent:Page/Pagecolumn11

[1]Patent:WO2011/132070,2011,A1,.Locationinpatent:Page/Pagecolumn19

[1]JournalofMedicinalChemistry,2012,vol.55,#17,p.7940-7944

[1]Patent:WO2011/132070,2011,A1,

[2]Patent:EP2380886,2011,A1,

Downstream Synthesis Route

[1]Patent:WO2011/132070,2011,A1

[1]Patent:EP2380886,2011,A1.Locationinpatent:Page/Pagecolumn8

[2]Patent:WO2011/132070,2011,A1.Locationinpatent:Page/Pagecolumn12-13

1344087-80-4   
C9H3F3N2O3S2 
  1161233-85-7 

[1]Patent:WO2011/132070,2011,A1.Locationinpatent:Page/Pagecolumn19

[1]Patent:EP2380886,2011,A1.Locationinpatent:Page/Pagecolumn11

[1]JournalofMedicinalChemistry,2012,vol.55,p.7940-7944

Literature

Title: Synthesis and structure-activity relationships evaluation of benzothiazinone derivatives as potential anti-tubercular agents.

Journal: Bioorganic & medicinal chemistry letters 20130901

Title: Identification of antitubercular benzothiazinone compounds by ligand-based design.

Journal: Journal of medicinal chemistry 20120913

Title: Tuberculosis: the drug development pipeline at a glance.

Journal: European journal of medicinal chemistry 20120501

Title: Benzothiazinones kill Mycobacterium tuberculosis by blocking arabinan synthesis.

Journal: Science (New York, N.Y.) 20090508

Title: Vadim Makarov et al. The 8-Pyrrole-Benzothiazinones Are Noncovalent Inhibitors of DprE1 fromMycobacterium tuberculosis. Antimicrob Agents Chemother, 2015 Aug, 59(8): 4446-4452.

Title: Makarov V, et al. Benzothiazinones kill Mycobacterium tuberculosis by blocking arabinan synthesis. Science. 2009 May 8;324(5928):801-4.

Title: Norma Alejandra González-Martínez et al. In Vivo Activity of the Benzothiazinones PBTZ169 and BTZ043 against Nocardia brasiliensis. PLoS Negl Trop Dis, 2015 Oct, 9(10): e0004022.

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Tags:1161233-85-7 Molecular Formula|1161233-85-7 MDL|1161233-85-7 SMILES|1161233-85-7 4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-