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100689-40-5 | 2(3H)-Benzothiazolone, 6-bromo-3-(1-piperidinylmethyl)-
CAS No: 100689-40-5 Catalog No: AG0002N1 MDL No:
Product Description
Catalog Number:
AG0002N1
Chemical Name:
2(3H)-Benzothiazolone, 6-bromo-3-(1-piperidinylmethyl)-
CAS Number:
100689-40-5
Molecular Formula:
C13H15BrN2OS
Molecular Weight:
327.2400
IUPAC Name:
6-bromo-3-(piperidin-1-ylmethyl)-1,3-benzothiazol-2-one
InChI:
InChI=1S/C13H15BrN2OS/c14-10-4-5-11-12(8-10)18-13(17)16(11)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2
InChI Key:
ROQZQVVCLQQYMA-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)sc(=O)n2CN1CCCCC1
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.009g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.24g/mol
Monoisotopic Mass:
326.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
48.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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