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N-[(2-Amino-1,3-Benzothiazol-6-Yl)carbonyl]glycine

PubChem CID
65349680
Structure
N-[(2-Amino-1,3-Benzothiazol-6-Yl)carbonyl]glycine_small.png
N-[(2-Amino-1,3-Benzothiazol-6-Yl)carbonyl]glycine_3D_Structure.png
Molecular Formula
Synonyms
  • N-[(2-Amino-1,3-Benzothiazol-6-Yl)carbonyl]glycine
  • 4h42
  • AKOS014685121
  • Q27451609
  • 11E
Molecular Weight
251.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-23
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[(2-Amino-1,3-Benzothiazol-6-Yl)carbonyl]glycine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H9N3O3S/c11-10-13-6-2-1-5(3-7(6)17-10)9(16)12-4-8(14)15/h1-3H,4H2,(H2,11,13)(H,12,16)(H,14,15)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JTXHRLUPQXMVPR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1=CC2=C(C=C1C(=O)NCC(=O)O)SC(=N2)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H9N3O3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
251.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
251.03646233 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
251.03646233 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
134 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
326
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.05.21)

5 Chemical Vendors

6 Interactions and Pathways

6.1 Protein Bound 3D Structures

6.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. Protein Data Bank in Europe (PDBe)
  2. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  3. Wikidata
    N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
    https://www.wikidata.org/wiki/Q27451609
  4. PubChem
CONTENTS