CID 45017052
PubChem CID
45017052
Structure
Molecular Formula
Status
Non-live
Molecular Weight
445.6 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C21H27N5O2S2/c1-6-16-14(4)30-20(22-16)23-19(27)12-29-21-25-24-18(26(21)5)11-28-17-10-8-7-9-15(17)13(2)3/h7-10,13H,6,11-12H2,1-5H3,(H,22,23,27)
JEAIFBUOROUNMH-UHFFFAOYSA-N
CCC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2C)COC3=CC=CC=C3C(C)C)C
C21H27N5O2S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
445.6 g/mol
Property Name
XLogP3-AA
Property Value
4.4
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
9
Property Name
Exact Mass
Property Value
445.16061747 g/mol
Property Name
Monoisotopic Mass
Property Value
445.16061747 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
555
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
Old substance
Old substance
CONTENTS