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442869-44-5 | 5-(pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol
CAS No: 442869-44-5 Catalog No: AG00JH5D MDL No:MFCD02853095
Product Description
Catalog Number:
AG00JH5D
Chemical Name:
5-(pyrrolidin-1-ylcarbonyl)-1,3-benzothiazole-2-thiol
CAS Number:
442869-44-5
Molecular Formula:
C12H12N2OS2
Molecular Weight:
264.3665
MDL Number:
MFCD02853095
IUPAC Name:
pyrrolidin-1-yl-(2-sulfanylidene-3H-1,3-benzothiazol-5-yl)methanone
InChI:
InChI=1S/C12H12N2OS2/c15-11(14-5-1-2-6-14)8-3-4-10-9(7-8)13-12(16)17-10/h3-4,7H,1-2,5-6H2,(H,13,16)
InChI Key:
IVYSYWZDWKLKOO-UHFFFAOYSA-N
SMILES:
Sc1sc2c(n1)cc(cc2)C(=O)N1CCCC1
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.039g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.361g/mol
Monoisotopic Mass:
264.039g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
89.7A^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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