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314245-25-5 | 3-(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-propionic acid
CAS No: 314245-25-5 Catalog No: AG01EUVT MDL No:
Product Description
Catalog Number:
AG01EUVT
Chemical Name:
3-(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-propionic acid
CAS Number:
314245-25-5
Molecular Formula:
C11H9N3O2S2
Molecular Weight:
279.3381
IUPAC Name:
3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
InChI:
InChI=1S/C11H9N3O2S2/c15-9(16)5-6-17-10-12-13-11-14(10)7-3-1-2-4-8(7)18-11/h1-4H,5-6H2,(H,15,16)
InChI Key:
SHBILBIKDTZGNX-UHFFFAOYSA-N
SMILES:
OC(=O)CCSc1nnc2n1c1ccccc1s2
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.014g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.332g/mol
Monoisotopic Mass:
279.014g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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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