An official website of the United States government

CID 5602517

PubChem CID
5602517
Structure
CID 5602517_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
389.4 g/mol
Dates
  • Create:
    2005-07-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5602517.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-(2-oxo-1H-indol-3-ylidene)-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-one

2.1.2 InChI

InChI=1S/C18H10F3N3O2S/c19-18(20,21)10-6-2-4-8-12(10)23-17-24-16(26)14(27-17)13-9-5-1-3-7-11(9)22-15(13)25/h1-8H,(H,22,25)(H,23,24,26)/b14-13+

2.1.3 InChIKey

HABZCFHZDJIABK-BUHFOSPRSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)/C(=C\3/C(=O)N=C(S3)NC4=CC=CC=C4C(F)(F)F)/C(=O)N2

2.2 Molecular Formula

C18H10F3N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
389.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
389.04458223 g/mol
Property Name
Monoisotopic Mass
Property Value
389.04458223 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.9 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
719
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