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CID 17590522

PubChem CID
17590522
Structure
CID 17590522_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
384.5 g/mol
Dates
  • Create:
    2007-11-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 17590522.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]amino]benzoic acid

2.1.2 InChI

InChI=1S/C19H16N2O3S2/c22-17-16(12-20-15-8-6-14(7-9-15)18(23)24)26-19(25)21(17)11-10-13-4-2-1-3-5-13/h1-9,12,20H,10-11H2,(H,23,24)/b16-12+

2.1.3 InChIKey

HYORKLALNQEAEK-FOWTUZBSSA-N

2.1.4 SMILES

C1=CC=C(C=C1)CCN2C(=O)/C(=C\NC3=CC=C(C=C3)C(=O)O)/SC2=S

2.2 Molecular Formula

C19H16N2O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
384.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
384.06023472 g/mol
Property Name
Monoisotopic Mass
Property Value
384.06023472 g/mol
Property Name
Topological Polar Surface Area
Property Value
127A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
579
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
1
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