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STOCK5S-93186,ZINC05348694, (5E)-5-[(3,,4-dihydroxyphenyl)methylidene]

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摘 要:STOCK5S-93186,ZINC05348694, (5E)-5-[(3,,4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,,3-thiazolidin-4-one,Canonical SMILES: C1=CC(=CC=C1N2C(=O)C(=CC3=CC(=C(C=C3)O)O)SC2=S)O,Isomeric SMILES: C1=CC(=CC=C1N2C(=O)/C(=C\C3=CC(=C(C=
[Synonyms]
STOCK5S-93186
ZINC05348694

[Structure]
STOCK5S-93186,ZINC05348694, (5E)-5-[(3,,4-dihydroxyphenyl)methylidene]

[ Properties Computed from Structure]
Molecular Weight345.39284 [g/mol]
Molecular FormulaC16H11NO4S2
XLogP2.6
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count2
Tautomer Count20
Exact Mass345.012949
MonoIsotopic Mass345.012949
Topological Polar Surface Area81
Heavy Atom Count23
Formal Charge0
Complexity516
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: (5E)-5-[(3,
4-dihydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,
3-thiazolidin-4-one
Canonical SMILES: C1=CC(=CC=C1N2C(=O)C(=CC3=CC(=C(C=C3)O)O)SC2=S)O
Isomeric SMILES: C1=CC(=CC=C1N2C(=O)/C(=C\C3=CC(=C(C=C3)O)O)/SC2=S)O
InChI: InChI=1/C16H11NO4S2/c18-11-4-2-10(3-5-11)17-15(21)14(23-16(17)22)8-9-1-
6-12(19)13(20)7-9/h1-8,18-20H/b14-8+

 
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