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CID 6206868

PubChem CID
6206868
Structure
CID 6206868_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
343.4 g/mol
Dates
  • Create:
    2005-09-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6206868.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-5-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino]benzoic acid

2.1.2 InChI

InChI=1S/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-12(20)11(7-9)15(22)23/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/b13-8-

2.1.3 InChIKey

XWDWWHQEIYGJIA-JYRVWZFOSA-N

2.1.4 SMILES

CN1C=CC=C1/C=C\2/C(=O)N=C(S2)NC3=CC(=C(C=C3)O)C(=O)O

2.2 Molecular Formula

C16H13N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
343.4 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
343.06267708 g/mol
Property Name
Monoisotopic Mass
Property Value
343.06267708 g/mol
Property Name
Topological Polar Surface Area
Property Value
129 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
592
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