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CID 45316308

PubChem CID
45316308
Structure
CID 45316308_small.png
Molecular Formula
Status
Non-live
Molecular Weight
398.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45316308.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-2-[[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

2.1.2 InChI

InChI=1S/C20H18N2O3S2/c1-12-6-8-14(9-7-12)16-10-26-20(21-16)27-11-17(23)22-18-13(2)4-3-5-15(18)19(24)25/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)

2.1.3 InChIKey

LSFXWXDRRWIZAE-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C2=CSC(=N2)SCC(=O)NC3=C(C=CC=C3C(=O)O)C

2.2 Molecular Formula

C20H18N2O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
398.5 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
398.07588479 g/mol
Property Name
Monoisotopic Mass
Property Value
398.07588479 g/mol
Property Name
Topological Polar Surface Area
Property Value
133 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
525
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