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CID 6837380

PubChem CID
6837380
Structure
CID 6837380_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
428.3 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6837380.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-(2-ethylanilino)-1,3-thiazol-4-one

2.1.2 InChI

InChI=1S/C19H14BrN3O2S/c1-2-10-5-3-4-6-13(10)22-19-23-18(25)16(26-19)15-12-9-11(20)7-8-14(12)21-17(15)24/h3-9H,2H2,1H3,(H,21,24)(H,22,23,25)

2.1.3 InChIKey

AHBMTQAHCUQQTC-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC=CC=C1NC2=NC(=O)C(=C3C4=C(C=CC(=C4)Br)NC3=O)S2

2.2 Molecular Formula

C19H14BrN3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
428.3 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
426.99901 g/mol
Property Name
Monoisotopic Mass
Property Value
426.99901 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.9 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
678
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