CID 4373267
PubChem CID
4373267
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
456.9 g/mol
Dates
- Create:2005-09-14
Chemical Structure Depiction
2-[4-chloro-2-(trifluoromethyl)anilino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
InChI=1S/C20H16ClF3N2O3S/c1-3-29-15-7-4-11(8-16(15)28-2)9-17-18(27)26-19(30-17)25-14-6-5-12(21)10-13(14)20(22,23)24/h4-10H,3H2,1-2H3,(H,25,26,27)
XUWNLUAKGMLUOH-UHFFFAOYSA-N
CCOC1=C(C=C(C=C1)C=C2C(=O)N=C(S2)NC3=C(C=C(C=C3)Cl)C(F)(F)F)OC
C20H16ClF3N2O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
456.9 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
456.0522257 g/mol
Property Name
Monoisotopic Mass
Property Value
456.0522257 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.2 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
689
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS