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CID 16461771

PubChem CID
16461771
Structure
CID 16461771_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
450.6 g/mol
Dates
  • Create:
    2007-07-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 16461771.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl 4-[5-amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2H-pyrrol-1-yl]benzoate

2.1.2 InChI

InChI=1S/C24H26N4O3S/c1-3-27(4-2)13-14-31-24(30)16-9-11-17(12-10-16)28-15-19(29)21(22(28)25)23-26-18-7-5-6-8-20(18)32-23/h5-12H,3-4,13-15,25H2,1-2H3

2.1.3 InChIKey

VDKFZAMDUFKYQQ-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N2CC(=O)C(=C2N)C3=NC4=CC=CC=C4S3

2.2 Molecular Formula

C24H26N4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
450.6 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
450.17256188 g/mol
Property Name
Monoisotopic Mass
Property Value
450.17256188 g/mol
Property Name
Topological Polar Surface Area
Property Value
117 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
718
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS