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CID 45019726

PubChem CID
45019726
Structure
CID 45019726_small.png
Molecular Formula
Status
Non-live
Molecular Weight
432.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45019726.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(5-nitro-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C17H16N6O4S2/c1-2-8-22-13(10-27-12-6-4-3-5-7-12)20-21-17(22)28-11-14(24)19-16-18-9-15(29-16)23(25)26/h2-7,9H,1,8,10-11H2,(H,18,19,24)

2.1.3 InChIKey

YMVQTPZUJODSLN-UHFFFAOYSA-N

2.1.4 SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=NC=C(S2)[N+](=O)[O-])COC3=CC=CC=C3

2.2 Molecular Formula

C17H16N6O4S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
432.5 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
432.06744536 g/mol
Property Name
Monoisotopic Mass
Property Value
432.06744536 g/mol
Property Name
Topological Polar Surface Area
Property Value
181 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
575
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