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CID 15518108

PubChem CID
15518108
Structure
CID 15518108_small.png
Molecular Formula
Status
Non-live
Molecular Weight
349.4 g/mol
Dates
  • Create:
    2007-02-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 15518108.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H15N3O2S/c1-12-3-4-13(2)16(9-12)24-15-7-5-14(6-8-15)10-17-18(23)22-19(25-17)21-11-20/h3-10H,1-2H3,(H,21,22,23)/b17-10-

2.1.3 InChIKey

HBROWKMUNSMLRU-YVLHZVERSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)C)OC2=CC=C(C=C2)/C=C\3/C(=O)N=C(S3)NC#N

2.2 Molecular Formula

C19H15N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.4 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
4
Property Name
Exact Mass
Property Value
349.08849790 g/mol
Property Name
Monoisotopic Mass
Property Value
349.08849790 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.8 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
613
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