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75219-13-5 | 2-(benzothiazol-2-ylsulfanyl)-cyclohexanone
CAS No: 75219-13-5 Catalog No: AG008QUM MDL No:
Product Description
Catalog Number:
AG008QUM
Chemical Name:
2-(benzothiazol-2-ylsulfanyl)-cyclohexanone
CAS Number:
75219-13-5
Molecular Formula:
C13H13NOS2
Molecular Weight:
263.3784
IUPAC Name:
2-(1,3-benzothiazol-2-ylsulfanyl)cyclohexan-1-one
InChI:
InChI=1S/C13H13NOS2/c15-10-6-2-4-8-12(10)17-13-14-9-5-1-3-7-11(9)16-13/h1,3,5,7,12H,2,4,6,8H2
InChI Key:
NSARJIPVVYSBSL-UHFFFAOYSA-N
SMILES:
O=C1CCCCC1Sc1nc2c(s1)cccc2
NSC Number:
98867
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.044g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.373g/mol
Monoisotopic Mass:
263.044g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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