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728-66-5 | 2-(1,3-BENZOTHIAZOL-2-YL)NICOTINIC ACID
CAS No: 728-66-5 Catalog No: AG00FE0J MDL No:MFCD02670938
Product Description
Catalog Number:
AG00FE0J
Chemical Name:
2-(1,3-BENZOTHIAZOL-2-YL)NICOTINIC ACID
CAS Number:
728-66-5
Molecular Formula:
C13H8N2O2S
Molecular Weight:
256.2798
MDL Number:
MFCD02670938
IUPAC Name:
2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid
InChI:
InChI=1S/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17)
InChI Key:
VSVBCUFEFFICAZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccnc1c1nc2c(s1)cccc2
Properties
Complexity:
326
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.279g/mol
Monoisotopic Mass:
256.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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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