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CID 4761857

PubChem CID
4761857
Structure
CID 4761857_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
391.5 g/mol
Dates
  • Create:
    2005-09-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4761857.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-butylanilino)-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-thiazol-4-one

2.1.2 InChI

InChI=1S/C22H21N3O2S/c1-3-4-7-14-10-12-15(13-11-14)23-22-24-20(26)19(28-22)18-16-8-5-6-9-17(16)25(2)21(18)27/h5-6,8-13H,3-4,7H2,1-2H3,(H,23,24,26)

2.1.3 InChIKey

KHMVSNPLRHUHDT-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC1=CC=C(C=C1)NC2=NC(=O)C(=C3C4=CC=CC=C4N(C3=O)C)S2

2.2 Molecular Formula

C22H21N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
391.5 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
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
391.13544809 g/mol
Property Name
Monoisotopic Mass
Property Value
391.13544809 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.1 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
694
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS