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ZINC02953257,,, :Molecular Weight409.52116 [g/mol]Molecular FormulaC

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摘 要:ZINC02953257,,, :Molecular Weight409.52116 [g/mol]Molecular FormulaC22H19NO3S2XLogP3.5H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count7Exact Mass409.080635MonoIsotopic Mass409.080635Topological Polar Surface Area38.8Heavy Atom Count28Formal Charge
[Synonyms]
ZINC02953257


Properties Computed from Structure:Molecular Weight409.52116 [g/mol]Molecular FormulaC22H19NO3S2XLogP3.5H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count7Exact Mass409.080635MonoIsotopic Mass409.080635Topological Polar Surface Area38.8Heavy Atom Count28Formal Charge0Complexity647Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-
2-sulfanylidene-1,3-thiazolidin-4-one
Canonical SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)CCC3=CC=CC=C3)OCC#C
Isomeric SMILES: COC1=C(C=CC(=C1)\C=C\2/C(=O)N(C(=S)S2)CCC3=CC=CC=C3)OCC#C
InChI: InChI=1/C22H19NO3S2/c1-3-13-26-18-10-9-17(14-19(18)25-2)15-20-21(24)23
(22(27)28-20)12-11-16-7-5-4-6-8-16/h1,4-10,14-15H,11-13H2,2H3/b20-15+


Compound Info:CID: 2269105  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 1107 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 33035499 - External ID: 1696196
   ZINC ( 1 )
SID: 2679306 - External ID: ZINC02953257

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2679306 - External ID: ZINC02953257

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2269105Molecular Weight409.52116 [g/mol]Molecular FormulaC22H19NO3S2XLogP3.5H-Bond Donor0H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02953257,,,   :Molecular Weight409.52116 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight409.52116 [g/mol]
Molecular FormulaC22H19NO3S2
XLogP3.5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count7
Exact Mass409.080635
MonoIsotopic Mass409.080635
Topological Polar Surface Area38.8
Heavy Atom Count28
Formal Charge0
Complexity647
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-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-
2-sulfanylidene-1,3-thiazolidin-4-one
Canonical SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)CCC3=CC=CC=C3)OCC#C
Isomeric SMILES: COC1=C(C=CC(=C1)\C=C\2/C(=O)N(C(=S)S2)CCC3=CC=CC=C3)OCC#C
InChI: InChI=1/C22H19NO3S2/c1-3-13-26-18-10-9-17(14-19(18)25-2)15-20-21(24)23
(22(27)28-20)12-11-16-7-5-4-6-8-16/h1,4-10,14-15H,11-13H2,2H3/b20-15+

 
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