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Home > Fluorides > 843652-53-9
843652-53-9 | 2(3H)-Benzothiazolone, 6-(3,4-difluorobenzoyl)-3-[2-(4-pyridinyl)ethyl]-
CAS No: 843652-53-9 Catalog No: AG004SXO MDL No:
Product Description
Catalog Number:
AG004SXO
Chemical Name:
2(3H)-Benzothiazolone, 6-(3,4-difluorobenzoyl)-3-[2-(4-pyridinyl)ethyl]-
CAS Number:
843652-53-9
Molecular Formula:
C21H14F2N2O2S
Molecular Weight:
396.4099
IUPAC Name:
6-(3,4-difluorobenzoyl)-3-(2-pyridin-4-ylethyl)-1,3-benzothiazol-2-one
InChI:
InChI=1S/C21H14F2N2O2S/c22-16-3-1-14(11-17(16)23)20(26)15-2-4-18-19(12-15)28-21(27)25(18)10-7-13-5-8-24-9-6-13/h1-6,8-9,11-12H,7,10H2
InChI Key:
OWSNOHRZFGXEDT-UHFFFAOYSA-N
SMILES:
O=C(c1ccc2c(c1)sc(=O)n2CCc1ccncc1)c1ccc(c(c1)F)F
Properties
Complexity:
587
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.074g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.412g/mol
Monoisotopic Mass:
396.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| 6-(3,4-Difluorobenzoyl)-3-[2-(4-pyridyl)ethyl]-1,3-benzothiazol-2(3H)-one. | Acta crystallographica. Section C, Crystal structure communications 20041001 |
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