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摘 要:ZINC05375967,,, :Molecular Weight303.35616 [g/mol]Molecular FormulaC14H9NO3S2XLogP1.7H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count2Tautomer Count3Exact Mass303.002385MonoIsotopic Mass303.002385Topological Polar Surface Area53.7Heavy Atom Count2
[Synonyms]
ZINC05375967


Properties Computed from Structure:Molecular Weight303.35616 [g/mol]Molecular FormulaC14H9NO3S2XLogP1.7H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count2Tautomer Count3Exact Mass303.002385MonoIsotopic Mass303.002385Topological Polar Surface Area53.7Heavy Atom Count20Formal Charge0Complexity452Isotope 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-(furan-2-ylmethylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,
3-thiazolidin-4-one
Canonical SMILES: C1=CC(=CC(=C1)O)N2C(=O)C(=CC3=CC=CO3)SC2=S
Isomeric SMILES: C1=CC(=CC(=C1)O)N2C(=O)/C(=C\C3=CC=CO3)/SC2=S
InChI: InChI=1/C14H9NO3S2/c16-10-4-1-3-9(7-10)15-13(17)12(20-14(15)19)8-11-5-2-
6-18-11/h1-8,16H/b12-8+


Compound Info:CID: 2263190  Create Date: 2005-07-10
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 45 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 8984703 - External ID: 2263190

Substance Vendors: 3 Links
   Ambinter ( 1 )
SID: 49078115 - External ID: 7119840045
   ChemSpider ( 1 )
SID: 33031655 - External ID: 1692348
   ZINC ( 1 )
SID: 12939246 - External ID: ZINC05375967

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 12939246 - External ID: ZINC05375967

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2263190Molecular Weight303.35616 [g/mol]Molecular FormulaC14H9NO3S2XLogP1.7H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC05375967,,,   :Molecular Weight303.35616 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight303.35616 [g/mol]
Molecular FormulaC14H9NO3S2
XLogP1.7
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count3
Exact Mass303.002385
MonoIsotopic Mass303.002385
Topological Polar Surface Area53.7
Heavy Atom Count20
Formal Charge0
Complexity452
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-(furan-2-ylmethylidene)-3-(3-hydroxyphenyl)-2-sulfanylidene-1,
3-thiazolidin-4-one
Canonical SMILES: C1=CC(=CC(=C1)O)N2C(=O)C(=CC3=CC=CO3)SC2=S
Isomeric SMILES: C1=CC(=CC(=C1)O)N2C(=O)/C(=C\C3=CC=CO3)/SC2=S
InChI: InChI=1/C14H9NO3S2/c16-10-4-1-3-9(7-10)15-13(17)12(20-14(15)19)8-11-5-2-
6-18-11/h1-8,16H/b12-8+

 
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  • (1) ZINC05375967,,, :Molecular Weight303.35616 [g/mol]Molecular FormulaC
 
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