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CID 43862107

PubChem CID
43862107
Structure
CID 43862107_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
382.4 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43862107.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(E)-(2-anilino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]butanoic acid

2.1.2 InChI

InChI=1S/C20H18N2O4S/c1-2-16(19(24)25)26-15-10-8-13(9-11-15)12-17-18(23)22-20(27-17)21-14-6-4-3-5-7-14/h3-12,16H,2H2,1H3,(H,24,25)(H,21,22,23)/b17-12+

2.1.3 InChIKey

ZQLCGKHWTMJHEZ-SFQUDFHCSA-N

2.1.4 SMILES

CCC(C(=O)O)OC1=CC=C(C=C1)/C=C/2\C(=O)N=C(S2)NC3=CC=CC=C3

2.2 Molecular Formula

C20H18N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
382.4 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
382.09872823 g/mol
Property Name
Monoisotopic Mass
Property Value
382.09872823 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
605
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
1
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