CID 39923757
PubChem CID
39923757
Structure
Molecular Formula
Status
Non-live
Molecular Weight
412.5 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
3-[(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
InChI=1S/C21H19NO4S2/c1-14-6-8-15(9-7-14)13-26-17-5-3-2-4-16(17)12-18-20(25)22(21(27)28-18)11-10-19(23)24/h2-9,12H,10-11,13H2,1H3,(H,23,24)/p-1/b18-12+
WSADNYYSESYYNB-LDADJPATSA-M
CC1=CC=C(C=C1)COC2=CC=CC=C2/C=C/3\C(=O)N(C(=S)S3)CCC(=O)[O-]
C21H18NO4S2-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
412.5 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
412.06772540 g/mol
Property Name
Monoisotopic Mass
Property Value
412.06772540 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
622
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