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CID 39163884

PubChem CID
39163884
Structure
CID 39163884_small.png
Molecular Formula
Status
Non-live
Molecular Weight
303.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39163884.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

2.1.2 InChI

InChI=1S/C15H16N2O3S/c1-3-4-12(18)17-11-7-5-10(6-8-11)14-16-9(2)13(21-14)15(19)20/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-1

2.1.3 InChIKey

HJUAGVYYWJRHQO-UHFFFAOYSA-M

2.1.4 SMILES

CCCC(=O)NC1=CC=C(C=C1)C2=NC(=C(S2)C(=O)[O-])C

2.2 Molecular Formula

C15H15N2O3S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.4 g/mol
Property Name
XLogP3-AA
Property Value
3.5
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
4
Property Name
Exact Mass
Property Value
303.08033852 g/mol
Property Name
Monoisotopic Mass
Property Value
303.08033852 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
378
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