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ZINC00936026,ST5069506, (5Z)-5-[(3-nitrophenyl)methylidene]-2-pyridin-

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摘 要:ZINC00936026,ST5069506, (5Z)-5-[(3-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[2,,3-e][1,2,4]triazol-6-one,Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=C2C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2,Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])\C=C/2\C
[Synonyms]
ZINC00936026
ST5069506

[Structure]
ZINC00936026,ST5069506, (5Z)-5-[(3-nitrophenyl)methylidene]-2-pyridin-

[ Properties Computed from Structure]
Molecular Weight351.33936 [g/mol]
Molecular FormulaC16H9N5O3S
XLogP2.5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count2
Exact Mass351.04261
MonoIsotopic Mass351.04261
Topological Polar Surface Area104
Heavy Atom Count25
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5Z)-5-[(3-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[2,
3-e][1,2,4]triazol-6-one
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=C2C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2
Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])\C=C/2\C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2
InChI: InChI=1/C16H9N5O3S/c22-15-13(9-10-2-1-3-12(8-10)21(23)24)25-16-18-14(19-
20(15)16)11-4-6-17-7-5-11/h1-9H/b13-9-

 
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