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CID 45395582

PubChem CID
45395582
Structure
CID 45395582_small.png
Molecular Formula
Status
Non-live
Molecular Weight
361.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45395582.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2.1.2 InChI

InChI=1S/C16H15N3O3S2/c20-14(10-24-16-17-12(9-23-16)8-15(21)22)19-7-6-13(18-19)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,21,22)

2.1.3 InChIKey

KATCIBCHZRYHOZ-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(N=C1C2=CC=CC=C2)C(=O)CSC3=NC(=CS3)CC(=O)O

2.2 Molecular Formula

C16H15N3O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
361.4 g/mol
Property Name
XLogP3-AA
Property Value
2.3
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
361.05548370 g/mol
Property Name
Monoisotopic Mass
Property Value
361.05548370 g/mol
Property Name
Topological Polar Surface Area
Property Value
136 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
509
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