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852694-88-3 | 2-(1H-Tetraazol-5-ylmethyl)-1,3-benzothiazole
CAS No: 852694-88-3 Catalog No: AG00JALZ MDL No:MFCD00206465
Product Description
Catalog Number:
AG00JALZ
Chemical Name:
2-(1H-Tetraazol-5-ylmethyl)-1,3-benzothiazole
CAS Number:
852694-88-3
Molecular Formula:
C9H7N5S
Molecular Weight:
217.2504
MDL Number:
MFCD00206465
IUPAC Name:
2-(2H-tetrazol-5-ylmethyl)-1,3-benzothiazole
InChI:
InChI=1S/C9H7N5S/c1-2-4-7-6(3-1)10-9(15-7)5-8-11-13-14-12-8/h1-4H,5H2,(H,11,12,13,14)
InChI Key:
IFYAJXBCHOYODN-UHFFFAOYSA-N
SMILES:
n1nnc([nH]1)Cc1nc2c(s1)cccc2
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.042g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.25g/mol
Monoisotopic Mass:
217.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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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