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CID 6019965

PubChem CID
6019965
Structure
CID 6019965_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
448.4 g/mol
Dates
  • Create:
    2005-09-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6019965.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4Z)-2-(1,3-benzothiazol-2-yl)-4-[[2-(4-nitrophenyl)hydrazinyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one

2.1.2 InChI

InChI=1S/C18H11F3N6O3S/c19-18(20,21)15-12(9-22-24-10-5-7-11(8-6-10)27(29)30)16(28)26(25-15)17-23-13-3-1-2-4-14(13)31-17/h1-9,22,24H/b12-9-

2.1.3 InChIKey

CNGXQLJPLVRPSF-XFXZXTDPSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)N=C(S2)N3C(=O)/C(=C\NNC4=CC=C(C=C4)[N+](=O)[O-])/C(=N3)C(F)(F)F

2.2 Molecular Formula

C18H11F3N6O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
448.4 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
448.05654389 g/mol
Property Name
Monoisotopic Mass
Property Value
448.05654389 g/mol
Property Name
Topological Polar Surface Area
Property Value
144 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
778
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