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CID 39177624

PubChem CID
39177624
Structure
CID 39177624_small.png
Molecular Formula
Status
Non-live
Molecular Weight
294.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39177624.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[[4-(4-fluorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium

2.1.2 InChI

InChI=1S/C14H16FN3OS/c1-8(2)13-12(9-3-5-10(15)6-4-9)18-14(20-13)17-11(19)7-16/h3-6,8H,7,16H2,1-2H3,(H,17,18,19)/p+1

2.1.3 InChIKey

HQLRLYZOPILDLL-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)C1=C(N=C(S1)NC(=O)C[NH3+])C2=CC=C(C=C2)F

2.2 Molecular Formula

C14H17FN3OS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.37 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
4
Property Name
Exact Mass
Property Value
294.10763651 g/mol
Property Name
Monoisotopic Mass
Property Value
294.10763651 g/mol
Property Name
Topological Polar Surface Area
Property Value
97.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
334
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