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CID 4544228

PubChem CID
4544228
Structure
CID 4544228_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
412.8 g/mol
Dates
  • Create:
    2005-09-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4544228.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H12ClF3N2O2S/c1-26-14-5-3-2-4-10(14)8-15-16(25)24-17(27-15)23-13-7-6-11(19)9-12(13)18(20,21)22/h2-9H,1H3,(H,23,24,25)

2.1.3 InChIKey

ZSQXLHDFMIDYJU-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC=C1C=C2C(=O)N=C(S2)NC3=C(C=C(C=C3)Cl)C(F)(F)F

2.2 Molecular Formula

C18H12ClF3N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
412.8 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
412.0260110 g/mol
Property Name
Monoisotopic Mass
Property Value
412.0260110 g/mol
Property Name
Topological Polar Surface Area
Property Value
76 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
626
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS