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CID 44954490

PubChem CID
44954490
Structure
CID 44954490_small.png
Molecular Formula
Status
Non-live
Molecular Weight
426.8 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44954490.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(7-chloro-4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide

2.1.2 InChI

InChI=1S/C19H14ClF3N2O2S/c1-3-9-25-15-14(27-2)8-7-13(20)16(15)28-18(25)24-17(26)11-5-4-6-12(10-11)19(21,22)23/h3-8,10H,1,9H2,2H3

2.1.3 InChIKey

JZTQLLQIGPPIMF-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C2C(=C(C=C1)Cl)SC(=NC(=O)C3=CC(=CC=C3)C(F)(F)F)N2CC=C

2.2 Molecular Formula

C19H14ClF3N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
426.8 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
426.0416610 g/mol
Property Name
Monoisotopic Mass
Property Value
426.0416610 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.2 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
631
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS