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CID 18849865

PubChem CID
18849865
Structure
CID 18849865_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
314.4 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18849865.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-2-(2-hydroxy-5-methylanilino)-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one

2.1.2 InChI

InChI=1S/C16H14N2O3S/c1-9-3-6-13(19)12(7-9)17-16-18-15(20)14(22-16)8-11-5-4-10(2)21-11/h3-8,19H,1-2H3,(H,17,18,20)/b14-8+

2.1.3 InChIKey

NHCCLNAFHGMOHG-RIYZIHGNSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)O)NC2=NC(=O)/C(=C\C3=CC=C(O3)C)/S2

2.2 Molecular Formula

C16H14N2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
314.4 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
314.07251349 g/mol
Property Name
Monoisotopic Mass
Property Value
314.07251349 g/mol
Property Name
Topological Polar Surface Area
Property Value
100 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
506
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