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STK036701,ZINC02958336, (5Z)-5-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitr

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摘 要:STK036701,ZINC02958336, (5Z)-5-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-,sulfanylidene-1,3-thiazolidin-4-one,Canonical SMILES: COC1=CC=CC=C1OCCOC2=C(C=C(C=C2)[N+](=O)[O-])C=C3C(=O)NC(=S)S3,Isomeric SMILES: COC1=CC=CC=C1OCCOC2=C(C
[Synonyms]
STK036701
ZINC02958336

[Structure]
STK036701,ZINC02958336, (5Z)-5-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitr

[ Properties Computed from Structure]
Molecular Weight432.47014 [g/mol]
Molecular FormulaC19H16N2O6S2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count3
Exact Mass432.044978
MonoIsotopic Mass432.044978
Topological Polar Surface Area99.9
Heavy Atom Count29
Formal Charge0
Complexity653
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-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-
sulfanylidene-1,3-thiazolidin-4-one
Canonical SMILES: COC1=CC=CC=C1OCCOC2=C(C=C(C=C2)[N+](=O)[O-])C=C3C(=O)NC(=S)S3
Isomeric SMILES: COC1=CC=CC=C1OCCOC2=C(C=C(C=C2)[N+](=O)[O-])\C=C/3\C(=O)NC(=S)S3
InChI: InChI=1/C19H16N2O6S2/c1-25-15-4-2-3-5-16(15)27-9-8-26-14-7-6-13(21(23)
24)10-12(14)11-17-18(22)20-19(28)29-17/h2-7,10-11H,8-9H2,1H3,(H,20,22,
28)/b17-11-/f/h20H

 
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