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67433-02-7 | 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile
CAS No: 67433-02-7 Catalog No: AG01BI9X MDL No:MFCD00129231
Product Description
Catalog Number:
AG01BI9X
Chemical Name:
2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile
CAS Number:
67433-02-7
Molecular Formula:
C10H6N2OS
Molecular Weight:
202.2324
MDL Number:
MFCD00129231
IUPAC Name:
2-(4-oxo-1,3-benzothiazin-2-yl)acetonitrile
InChI:
InChI=1S/C10H6N2OS/c11-6-5-9-12-10(13)7-3-1-2-4-8(7)14-9/h1-4H,5H2
InChI Key:
BNUMZRXTZIOTQP-UHFFFAOYSA-N
SMILES:
N#CCc1nc(=O)c2c(s1)cccc2
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.02g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
202.231g/mol
Monoisotopic Mass:
202.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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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