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CID 3980697

PubChem CID
3980697
Structure
CID 3980697_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
460.5 g/mol
Dates
  • Create:
    2005-09-12

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 3980697.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(2-anilino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate

2.1.2 InChI

InChI=1S/C25H20N2O5S/c1-30-19-11-9-17(10-12-19)24(29)32-20-13-8-16(14-21(20)31-2)15-22-23(28)27-25(33-22)26-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,26,27,28)

2.1.3 InChIKey

FSVRXJGEGPHBPP-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C=C3C(=O)N=C(S3)NC4=CC=CC=C4)OC

2.2 Molecular Formula

C25H20N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
460.5 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
460.10929292 g/mol
Property Name
Monoisotopic Mass
Property Value
460.10929292 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
756
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