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855991-49-0 | 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
CAS No: 855991-49-0 Catalog No: AG019OCG MDL No:MFCD06655911
Product Description
Catalog Number:
AG019OCG
Chemical Name:
3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
CAS Number:
855991-49-0
Molecular Formula:
C14H17NO2S
Molecular Weight:
263.3553
MDL Number:
MFCD06655911
IUPAC Name:
3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
InChI:
InChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChI Key:
GIBIKRFPDXOAHN-UHFFFAOYSA-N
SMILES:
CCC(Cc1nc2c(s1)cccc2)(CC(=O)O)C
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.098g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
263.355g/mol
Monoisotopic Mass:
263.098g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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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