sales@angenesci.com
Login | Register
logo
Structures Search
Home Nitros 4H-1,3-Benzothiazin-4-one, 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-

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 No.:
1161233-85-7
Catalog Number:
AG000BOK
Molecular Formula:
C17H16F3N3O5S
Molecular Weight:
431.3862
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$97
- +
5mg
≥98%
1 week
United States
$187
- +
10mg
99%
1 week
United States
$251
- +
25mg
≥98%
1 week
United States
$611
- +
50mg
99%
1 week
United States
$737
- +
100mg
99%
1 week
United States
$1237
- +
Product Description
Catalog Number:
AG000BOK
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
IUPAC Name:
2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
InChI:
InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChI Key:
GTUIRORNXIOHQR-VIFPVBQESA-N
SMILES:
C[C@H]1COC2(O1)CCN(CC2)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N+](=O)[O-]
UNII:
G55ZH52P57
Properties
Complexity:
720  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
431.076g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
431.386g/mol
Monoisotopic Mass:
431.076g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Synthesis and structure-activity relationships evaluation of benzothiazinone derivatives as potential anti-tubercular agents. Bioorganic & medicinal chemistry letters 20130901
Identification of antitubercular benzothiazinone compounds by ligand-based design. Journal of medicinal chemistry 20120913
Tuberculosis: the drug development pipeline at a glance. European journal of medicinal chemistry 20120501
Benzothiazinones kill Mycobacterium tuberculosis by blocking arabinan synthesis. Science (New York, N.Y.) 20090508
Properties