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155811-89-5 | 1,2,3-Oxadiazolium, 4-[2-(2-benzoylhydrazinyl)-4-thiazolyl]-3-(4-chlorophenyl)-5-hydroxy-, inner salt
CAS No: 155811-89-5 Catalog No: AG001O87 MDL No:
Product Description
Catalog Number:
AG001O87
Chemical Name:
1,2,3-Oxadiazolium, 4-[2-(2-benzoylhydrazinyl)-4-thiazolyl]-3-(4-chlorophenyl)-5-hydroxy-, inner salt
CAS Number:
155811-89-5
Molecular Formula:
C18H12ClN5O3S
Molecular Weight:
413.8376
IUPAC Name:
N-[[4-[4-(4-chlorophenyl)-2-oxido-5H-1,2,4-oxadiazol-2-ium-3-yl]-1,3-thiazol-2-yl]imino]benzamide
InChI:
InChI=1S/C18H12ClN5O3S/c19-13-6-8-14(9-7-13)23-11-27-24(26)17(23)15-10-28-18(20-15)22-21-16(25)12-4-2-1-3-5-12/h1-10H,11H2
InChI Key:
YBQJBJPFMHHDTH-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)N1CO[N+](=C1c1csc(n1)/N=N/C(=O)c1ccccc1)[O-]
Properties
Complexity:
635
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.035g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
413.836g/mol
Monoisotopic Mass:
413.035g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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