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CID 15518103

PubChem CID
15518103
Structure
CID 15518103_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
345.4 g/mol
Dates
  • Create:
    2007-02-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 15518103.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(5Z)-4-oxo-5-[[4-[(E)-2-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazol-2-yl]cyanamide

2.1.2 InChI

InChI=1S/C20H15N3OS/c1-14(17-5-3-2-4-6-17)11-15-7-9-16(10-8-15)12-18-19(24)23-20(25-18)22-13-21/h2-12H,1H3,(H,22,23,24)/b14-11+,18-12-

2.1.3 InChIKey

UKSXNBRGRZBRBX-UJUKKVGJSA-N

2.1.4 SMILES

C/C(=C\C1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)NC#N)/C3=CC=CC=C3

2.2 Molecular Formula

C20H15N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
345.4 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
345.09358328 g/mol
Property Name
Monoisotopic Mass
Property Value
345.09358328 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.6 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
641
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
2
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