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CID 44954259

PubChem CID
44954259
Structure
CID 44954259_small.png
Molecular Formula
Status
Non-live
Molecular Weight
461.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44954259.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(7-chloro-4-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide

2.1.2 InChI

InChI=1S/C20H16ClN3O4S2/c1-3-8-23-17-14(28-2)6-5-13(21)18(17)30-20(23)22-19(25)16-10-11-9-12(24(26)27)4-7-15(11)29-16/h4-7,9-10H,3,8H2,1-2H3

2.1.3 InChIKey

QYYYOCLAGZDBDS-UHFFFAOYSA-N

2.1.4 SMILES

CCCN1C2=C(C=CC(=C2SC1=NC(=O)C3=CC4=C(S3)C=CC(=C4)[N+](=O)[O-])Cl)OC

2.2 Molecular Formula

C20H16ClN3O4S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
461.9 g/mol
Property Name
XLogP3-AA
Property Value
6.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
461.0270760 g/mol
Property Name
Monoisotopic Mass
Property Value
461.0270760 g/mol
Property Name
Topological Polar Surface Area
Property Value
141 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
706
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