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CID 2042758

PubChem CID
2042758
Structure
CID 2042758_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
456.9 g/mol
Dates
  • Create:
    2005-07-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2042758.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5Z)-2-[4-chloro-2-(trifluoromethyl)anilino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one

2.1.2 InChI

InChI=1S/C20H16ClF3N2O3S/c1-3-29-15-7-4-11(8-16(15)28-2)9-17-18(27)26-19(30-17)25-14-6-5-12(21)10-13(14)20(22,23)24/h4-10H,3H2,1-2H3,(H,25,26,27)/b17-9-

2.1.3 InChIKey

XUWNLUAKGMLUOH-MFOYZWKCSA-N

2.1.4 SMILES

CCOC1=C(C=C(C=C1)/C=C\2/C(=O)N=C(S2)NC3=C(C=C(C=C3)Cl)C(F)(F)F)OC

2.2 Molecular Formula

C20H16ClF3N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
456.9 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
456.0522257 g/mol
Property Name
Monoisotopic Mass
Property Value
456.0522257 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.2 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
689
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS