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CID 7656044

PubChem CID
7656044
Structure
CID 7656044_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
378.4 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7656044.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-3-[[(5Z)-4-oxo-5-(2-oxo-1H-indol-3-ylidene)-1,3-thiazol-2-yl]amino]benzoate

2.1.2 InChI

InChI=1S/C19H13N3O4S/c1-9-6-7-10(18(25)26)8-13(9)21-19-22-17(24)15(27-19)14-11-4-2-3-5-12(11)20-16(14)23/h2-8H,1H3,(H,20,23)(H,25,26)(H,21,22,24)/p-1/b15-14-

2.1.3 InChIKey

ZYYCMGMHMIZZPQ-PFONDFGASA-M

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)[O-])NC2=NC(=O)/C(=C/3\C4=CC=CC=C4NC3=O)/S2

2.2 Molecular Formula

C19H12N3O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
378.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
378.05485205 g/mol
Property Name
Monoisotopic Mass
Property Value
378.05485205 g/mol
Property Name
Topological Polar Surface Area
Property Value
136 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
742
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