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80357-74-0 | 4-benzothiazol-2-ylsulfanylbutanoate
CAS No: 80357-74-0 Catalog No: AG005BHD MDL No:MFCD00022879
Product Description
Catalog Number:
AG005BHD
Chemical Name:
4-benzothiazol-2-ylsulfanylbutanoate
CAS Number:
80357-74-0
Molecular Formula:
C11H10NO2S2-
Molecular Weight:
252.3326
MDL Number:
MFCD00022879
IUPAC Name:
4-(1,3-benzothiazol-2-ylsulfanyl)butanoic acid
InChI:
InChI=1S/C11H11NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7H2,(H,13,14)
InChI Key:
VLBFSFGWNXSNRM-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CCCSc1nc2c(s1)cccc2
NSC Number:
163173
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.023g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.334g/mol
Monoisotopic Mass:
253.023g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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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