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CID 1493430

PubChem CID
1493430
Structure
CID 1493430_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
382.4 g/mol
Dates
  • Create:
    2005-07-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 1493430.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[[2-(4-ethoxyanilino)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate

2.1.2 InChI

InChI=1S/C20H18N2O4S/c1-3-26-16-10-8-15(9-11-16)21-20-22-18(23)17(27-20)12-13-4-6-14(7-5-13)19(24)25-2/h4-12H,3H2,1-2H3,(H,21,22,23)

2.1.3 InChIKey

LWTATSWBPPCZSK-UHFFFAOYSA-N

2.1.4 SMILES

CCOC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC=C(C=C3)C(=O)OC)S2

2.2 Molecular Formula

C20H18N2O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
382.4 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
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
382.09872823 g/mol
Property Name
Monoisotopic Mass
Property Value
382.09872823 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
603
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