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CID 44884997

PubChem CID
44884997
Structure
CID 44884997_small.png
Molecular Formula
Status
Non-live
Molecular Weight
481.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44884997.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(9H-xanthen-9-yl)acetamide

2.1.2 InChI

InChI=1S/C25H18Cl2N2O2S/c26-16-10-9-15(21(27)12-16)11-17-14-28-25(32-17)29-24(30)13-20-18-5-1-3-7-22(18)31-23-8-4-2-6-19(20)23/h1-10,12,14,20H,11,13H2,(H,28,29,30)

2.1.3 InChIKey

KYXPVJJZTAFQQN-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)CC(=O)NC4=NC=C(S4)CC5=C(C=C(C=C5)Cl)Cl

2.2 Molecular Formula

C25H18Cl2N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
481.4 g/mol
Property Name
XLogP3-AA
Property Value
6.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
480.0466044 g/mol
Property Name
Monoisotopic Mass
Property Value
480.0466044 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.5 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
633
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