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CID 53451416

PubChem CID
53451416
Structure
CID 53451416_small.png
Molecular Formula
Status
Non-live
Molecular Weight
404.5 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53451416.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[[3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

2.1.2 InChI

InChI=1S/C22H19N3O3S/c1-14-7-9-16(10-8-14)23-22-24(2)21(28)19(29-22)11-15-12-25(13-20(26)27)18-6-4-3-5-17(15)18/h3-12H,13H2,1-2H3,(H,26,27)/p-1

2.1.3 InChIKey

DZTHQZYGVNIXNP-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC=C(C=C1)N=C2N(C(=O)C(=CC3=CN(C4=CC=CC=C43)CC(=O)[O-])S2)C

2.2 Molecular Formula

C22H18N3O3S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
404.5 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
404.10688762 g/mol
Property Name
Monoisotopic Mass
Property Value
404.10688762 g/mol
Property Name
Topological Polar Surface Area
Property Value
103 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
709
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