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4464-60-2 | Bis(benzothiazole-2-yl) ketone
CAS No: 4464-60-2 Catalog No: AG00DKSC MDL No:MFCD09836630
Product Description
Catalog Number:
AG00DKSC
Chemical Name:
Bis(benzothiazole-2-yl) ketone
CAS Number:
4464-60-2
Molecular Formula:
C15H8N2OS2
Molecular Weight:
296.3668
MDL Number:
MFCD09836630
IUPAC Name:
bis(1,3-benzothiazol-2-yl)methanone
InChI:
InChI=1S/C15H8N2OS2/c18-13(14-16-9-5-1-3-7-11(9)19-14)15-17-10-6-2-4-8-12(10)20-15/h1-8H
InChI Key:
QLMKKZCKMXLQIL-UHFFFAOYSA-N
SMILES:
O=C(c1nc2c(s1)cccc2)c1nc2c(s1)cccc2
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.008g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.362g/mol
Monoisotopic Mass:
296.008g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
99.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
Literature
| Title | Journal |
|---|---|
| Regioselectivity in the addition of vinylmagnesium bromide to heteroarylic ketones: C- versus O-alkylation. | The Journal of organic chemistry 20041210 |
| Potent, small-molecule inhibitors of human mast cell tryptase. Antiasthmatic action of a dipeptide-based transition-state analogue containing a benzothiazole ketone. | Journal of medicinal chemistry 20030828 |
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