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29476-14-0 | 1,5-Benzothiazepine-4(5H)-thione, 2,3-dihydro-2-phenyl-
CAS No: 29476-14-0 Catalog No: AG002YIF MDL No:MFCD00208136
Product Description
Catalog Number:
AG002YIF
Chemical Name:
1,5-Benzothiazepine-4(5H)-thione, 2,3-dihydro-2-phenyl-
CAS Number:
29476-14-0
Molecular Formula:
C15H13NS2
Molecular Weight:
271.4004
MDL Number:
MFCD00208136
IUPAC Name:
2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
InChI:
InChI=1S/C15H13NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)
InChI Key:
FQEWVXXAJZVQAC-UHFFFAOYSA-N
SMILES:
S=C1CC(Sc2c(N1)cccc2)c1ccccc1
NSC Number:
667463
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.049g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.396g/mol
Monoisotopic Mass:
271.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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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