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3-[4-[4-(3-ethyl-4-oxo-2-sulfanylidene-1,,3-oxazolidin-5-ylidene)but-

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摘 要: 3-[4-[4-(3-ethyl-4-oxo-2-sulfanylidene-1,,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic,acid,Canonical SMILES: CCN1C(=O)C(=CC=CC=C2C=CN(C3=CC=CC=C23)CCCS(=O)(=O)O)OC1=S,InChI: InChI=1/C21H22N2O5S2/c1-2-23-20(24)19(28-21(23)
[Synonyms]

[Structure]
 3-[4-[4-(3-ethyl-4-oxo-2-sulfanylidene-1,,3-oxazolidin-5-ylidene)but-

[ Properties Computed from Structure]
Molecular Weight446.53978 [g/mol]
Molecular FormulaC21H22N2O5S2
XLogP2.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass446.097013
MonoIsotopic Mass446.097013
Topological Polar Surface Area87.2
Heavy Atom Count30
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count3
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[4-[4-(3-ethyl-4-oxo-2-sulfanylidene-1,
3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic
acid
Canonical SMILES: CCN1C(=O)C(=CC=CC=C2C=CN(C3=CC=CC=C23)CCCS(=O)(=O)O)OC1=S
InChI: InChI=1/C21H22N2O5S2/c1-2-23-20(24)19(28-21(23)29)11-6-3-8-16-12-14-22
(13-7-15-30(25,26)27)18-10-5-4-9-17(16)18/h3-6,8-12,14H,2,7,13,15H2,1H3,
(H,25,26,27)/f/h25H

 
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