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CID 42352056

PubChem CID
42352056
Structure
CID 42352056_small.png
Molecular Formula
Status
Non-live
Molecular Weight
457.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42352056.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (E)-3-[4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate

2.1.2 InChI

InChI=1S/C21H19N3O3S3/c1-2-27-19(26)13-10-15-8-11-16(12-9-15)22-18(25)14-29-20-23-24(21(28)30-20)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3,(H,22,25)/b13-10+

2.1.3 InChIKey

AUBLASJTISGRTR-JLHYYAGUSA-N

2.1.4 SMILES

CCOC(=O)/C=C/C1=CC=C(C=C1)NC(=O)CSC2=NN(C(=S)S2)C3=CC=CC=C3

2.2 Molecular Formula

C21H19N3O3S3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.6 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
457.05885500 g/mol
Property Name
Monoisotopic Mass
Property Value
457.05885500 g/mol
Property Name
Topological Polar Surface Area
Property Value
154 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
684
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
1
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