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STOCK3S-67066,,, :Molecular Weight437.29646 [g/mol]Molecular Formula

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摘 要:STOCK3S-67066,,, :Molecular Weight437.29646 [g/mol]Molecular FormulaC19H14Cl2N2O4SXLogP4.1H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count4Tautomer Count2Exact Mass436.005133MonoIsotopic Mass436.005133Topological Polar Surface Area90.2Heavy Atom C
[Synonyms]
STOCK3S-67066


Properties Computed from Structure:Molecular Weight437.29646 [g/mol]Molecular FormulaC19H14Cl2N2O4SXLogP4.1H-Bond Donor2H-Bond Acceptor5Rotatable Bond Count4Tautomer Count2Exact Mass436.005133MonoIsotopic Mass436.005133Topological Polar Surface Area90.2Heavy Atom Count28Formal Charge0Complexity675Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-[[(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,
3-thiazolidin-2-ylidene]amino]benzoic acid
Canonical SMILES: CCN1C(=O)C(=CC2=CC(=C(C(=C2)Cl)O)Cl)SC1=NC3=CC=CC(=C3)C(=O)O
Isomeric SMILES: CCN1C(=O)/C(=C/C2=CC(=C(C(=C2)Cl)O)Cl)/SC1=NC3=CC=CC(=C3)C(=O)O
InChI: InChI=1/C19H14Cl2N2O4S/c1-2-23-17(25)15(8-10-6-13(20)16(24)14(21)7-10)
28-19(23)22-12-5-3-4-11(9-12)18(26)27/h3-9,24H,2H2,1H3,(H,26,27)/b15-8-,
22-19+/f/h26H


Compound Info:CID: 1861005  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 45 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 47157737 - External ID: 1861005

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 28354759 - External ID: STOCK3S-67066
   ChemSpider ( 1 )
SID: 31083318 - External ID: 11683225

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1861005Molecular Weight437.29646 [g/mol]Molecular FormulaC19H14Cl2N2O4SXLogP4.1H-Bond Donor2H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
STOCK3S-67066,,,   :Molecular Weight437.29646 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight437.29646 [g/mol]
Molecular FormulaC19H14Cl2N2O4S
XLogP4.1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count2
Exact Mass436.005133
MonoIsotopic Mass436.005133
Topological Polar Surface Area90.2
Heavy Atom Count28
Formal Charge0
Complexity675
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: 3-[[(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,
3-thiazolidin-2-ylidene]amino]benzoic acid
Canonical SMILES: CCN1C(=O)C(=CC2=CC(=C(C(=C2)Cl)O)Cl)SC1=NC3=CC=CC(=C3)C(=O)O
Isomeric SMILES: CCN1C(=O)/C(=C/C2=CC(=C(C(=C2)Cl)O)Cl)/SC1=NC3=CC=CC(=C3)C(=O)O
InChI: InChI=1/C19H14Cl2N2O4S/c1-2-23-17(25)15(8-10-6-13(20)16(24)14(21)7-10)
28-19(23)22-12-5-3-4-11(9-12)18(26)27/h3-9,24H,2H2,1H3,(H,26,27)/b15-8-,
22-19+/f/h26H

 
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