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2-[5-bromo-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,,3-thiazolidin-5-y

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摘 要: 2-[5-bromo-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid,Canonical SMILES: CCN1C(=O)C(=CC2=CC(=C(C=C2Br)OCC(=O)O)OC)SC1=S,Isomeric SMILES: CCN1C(=O)/C(=C\C2=CC(=C(C=C2Br)OCC(=O)O)OC)/SC1=S,InCh
[Synonyms]

[Structure]
 2-[5-bromo-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,,3-thiazolidin-5-y

[ Properties Computed from Structure]
Molecular Weight432.30936 [g/mol]
Molecular FormulaC15H14BrNO5S2
XLogP2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass430.949677
MonoIsotopic Mass430.949677
Topological Polar Surface Area76.1
Heavy Atom Count24
Formal Charge0
Complexity556
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: 2-[5-bromo-4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,
3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
Canonical SMILES: CCN1C(=O)C(=CC2=CC(=C(C=C2Br)OCC(=O)O)OC)SC1=S
Isomeric SMILES: CCN1C(=O)/C(=C\C2=CC(=C(C=C2Br)OCC(=O)O)OC)/SC1=S
InChI: InChI=1/C15H14BrNO5S2/c1-3-17-14(20)12(24-15(17)23)5-8-4-10(21-2)11(6-9
(8)16)22-7-13(18)19/h4-6H,3,7H2,1-2H3,(H,18,19)/b12-5+/f/h18H

 
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