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101291-22-9 | Benzoxazole, 2,2'-[1,2-ethanediylbis(thio)]bis- (9CI)
CAS No: 101291-22-9 Catalog No: AG00045P MDL No:
Product Description
Catalog Number:
AG00045P
Chemical Name:
Benzoxazole, 2,2'-[1,2-ethanediylbis(thio)]bis- (9CI)
CAS Number:
101291-22-9
Molecular Formula:
C16H12N2O2S2
Molecular Weight:
328.4087
IUPAC Name:
2-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-1,3-benzoxazole
InChI:
InChI=1S/C16H12N2O2S2/c1-3-7-13-11(5-1)17-15(19-13)21-9-10-22-16-18-12-6-2-4-8-14(12)20-16/h1-8H,9-10H2
InChI Key:
HDOCKUPLIICONX-UHFFFAOYSA-N
SMILES:
C(Sc1nc2c(o1)cccc2)CSc1nc2c(o1)cccc2
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.034g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.404g/mol
Monoisotopic Mass:
328.034g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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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