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CID 45316396

PubChem CID
45316396
Structure
CID 45316396_small.png
Molecular Formula
Status
Non-live
Molecular Weight
374.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45316396.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H18N2O4S3/c1-3-16(4-2)23(19,20)10-5-6-12(11(9-10)13(17)18)22-14-15-7-8-21-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)

2.1.3 InChIKey

PSMRWZLCPMQCTK-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)SC2=NCCS2)C(=O)O

2.2 Molecular Formula

C14H18N2O4S3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
374.5 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
374.04287058 g/mol
Property Name
Monoisotopic Mass
Property Value
374.04287058 g/mol
Property Name
Topological Polar Surface Area
Property Value
146A^2
Property Name
Heavy Atom Count
Property Value
23
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

5 Information Sources

CONTENTS