CID 5850402
PubChem CID
5850402
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
358.5 g/mol
Dates
- Create:2005-09-08
Chemical Structure Depiction
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-(3-ethoxypropylamino)ethylidene]-5-methylpyrazol-3-one
InChI=1S/C18H22N4O2S/c1-4-24-11-7-10-19-12(2)16-13(3)21-22(17(16)23)18-20-14-8-5-6-9-15(14)25-18/h5-6,8-9,19H,4,7,10-11H2,1-3H3/b16-12+
JOLAIUABZUVAPE-FOWTUZBSSA-N
CCOCCCN/C(=C/1\C(=NN(C1=O)C2=NC3=CC=CC=C3S2)C)/C
C18H22N4O2S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
358.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
7
Property Name
Exact Mass
Property Value
358.14634713 g/mol
Property Name
Monoisotopic Mass
Property Value
358.14634713 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.1 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
563
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
Old substance
Old substance
CONTENTS