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96680-77-2 | 2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CAS No: 96680-77-2 Catalog No: AG019MRJ MDL No:MFCD00030760
Product Description
Catalog Number:
AG019MRJ
Chemical Name:
2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CAS Number:
96680-77-2
Molecular Formula:
C10H11NOS
Molecular Weight:
193.2654
MDL Number:
MFCD00030760
IUPAC Name:
2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C10H11NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
InChI Key:
CXASIAXPOQHFJJ-UHFFFAOYSA-N
SMILES:
O=C1CC(C)Sc2c(N1)cccc2
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.056g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
193.264g/mol
Monoisotopic Mass:
193.056g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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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