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3-methyl-N'-[1-(10H-phenothiazin-2-yl)ethenyl]-1H-imidazo[1,,2-a]pyri

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摘 要: 3-methyl-N'-[1-(10H-phenothiazin-2-yl)ethenyl]-1H-imidazo[1,,2-a]pyridin-4-ium-2-carbohydrazide,Canonical SMILES: CC1=C(NC2=CC=CC=[N+]12)C(=O)NNC(=C)C3=CC4=C(C=C3)SC5=CC=CC=C5N4,InChI: InChI=1/C23H19N5OS/c1-14(26-27-23(29)22-15(2)28-12-6-5-9-21(28)2
[Synonyms]

[Structure]
 3-methyl-N'-[1-(10H-phenothiazin-2-yl)ethenyl]-1H-imidazo[1,,2-a]pyri

[ Properties Computed from Structure]
Molecular Weight414.5028 [g/mol]
Molecular FormulaC23H20N5OS+
XLogP7.473
H-Bond Donor4
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count5
Exact Mass414.138856
MonoIsotopic Mass414.138856
Topological Polar Surface Area73.1
Heavy Atom Count30
Formal Charge1
Complexity660
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-methyl-N'-[1-(10H-phenothiazin-2-yl)ethenyl]-1H-imidazo[1,
2-a]pyridin-4-ium-2-carbohydrazide
Canonical SMILES: CC1=C(NC2=CC=CC=[N+]12)C(=O)NNC(=C)C3=CC4=C(C=C3)SC5=CC=CC=C5N4
InChI: InChI=1/C23H19N5OS/c1-14(26-27-23(29)22-15(2)28-12-6-5-9-21(28)25-22)16-
10-11-20-18(13-16)24-17-7-3-4-8-19(17)30-20/h3-13,24,26H,1H2,2H3,(H,27,
29)/p+1/fC23H20N5OS/h25,27H/q+1

 
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