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Home > Nitro Compounds > 87287-51-2
87287-51-2 | (8-methyl-2-phenyl-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-7-yl)-(4-nitrophenyl)diazene
CAS No: 87287-51-2 Catalog No: AG004PE8 MDL No:
Product Description
Catalog Number:
AG004PE8
Chemical Name:
(8-methyl-2-phenyl-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-7-yl)-(4-nitrophenyl)diazene
CAS Number:
87287-51-2
Molecular Formula:
C18H13N5O2S
Molecular Weight:
363.3931
IUPAC Name:
(5-methyl-3-phenylimidazo[2,1-b][1,3]thiazol-6-yl)-(4-nitrophenyl)diazene
InChI:
InChI=1S/C18H13N5O2S/c1-12-17(21-20-14-7-9-15(10-8-14)23(24)25)19-18-22(12)16(11-26-18)13-5-3-2-4-6-13/h2-11H,1H3
InChI Key:
KFYKXFZNZAHSDY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)N=Nc1nc2n(c1C)c(cs2)c1ccccc1
NSC Number:
372335
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.079g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
363.395g/mol
Monoisotopic Mass:
363.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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