An official website of the United States government

CID 45316401

PubChem CID
45316401
Structure
CID 45316401_small.png
Molecular Formula
Status
Non-live
Molecular Weight
332.4 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45316401.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-5-(methylsulfamoyl)benzoic acid

2.1.2 InChI

InChI=1S/C11H12N2O4S3/c1-12-20(16,17)7-2-3-9(8(6-7)10(14)15)19-11-13-4-5-18-11/h2-3,6,12H,4-5H2,1H3,(H,14,15)

2.1.3 InChIKey

KMRVHOBXZQTLEZ-UHFFFAOYSA-N

2.1.4 SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)SC2=NCCS2)C(=O)O

2.2 Molecular Formula

C11H12N2O4S3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
332.4 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
331.99592039 g/mol
Property Name
Monoisotopic Mass
Property Value
331.99592039 g/mol
Property Name
Topological Polar Surface Area
Property Value
155 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
500
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