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CID 47401300

PubChem CID
47401300
Structure
CID 47401300_small.png
Molecular Formula
Status
Non-live
Molecular Weight
287.34 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47401300.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-oxoquinolin-1-yl)acetamide

2.1.2 InChI

InChI=1S/C14H13N3O2S/c18-12-5-7-17(11-4-2-1-3-10(11)12)9-13(19)16-14-15-6-8-20-14/h1-5,7H,6,8-9H2,(H,15,16,19)

2.1.3 InChIKey

SQFHDRPJTQQKML-UHFFFAOYSA-N

2.1.4 SMILES

C1CSC(=N1)NC(=O)CN2C=CC(=O)C3=CC=CC=C32

2.2 Molecular Formula

C14H13N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
287.34 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
287.07284784 g/mol
Property Name
Monoisotopic Mass
Property Value
287.07284784 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.1A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
475
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