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GS56V5H5TY

PubChem CID
131868719
Structure
GS56V5H5TY_small.png
Molecular Formula
Synonyms
  • GS56V5H5TY
  • UNII-GS56V5H5TY
  • Nizatidine impurity F [EP]
  • (EZ)-N-Methyl-N'-(2-(((4-(((2-(((EZ)-1-(methylamino)-2-nitroethenyl)amino)ethyl)sulfanyl)methyl)thiazol-2-yl)methyl)sulfanyl)ethyl)-2-nitroethene-1,1-diamine
  • NIZATIDINE IMPURITY F [EP IMPURITY]
Molecular Weight
463.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2017-12-18
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
GS56V5H5TY.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-N-methyl-1-N'-[2-[[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H25N7O4S3/c1-16-13(7-21(23)24)18-3-5-27-9-12-10-29-15(20-12)11-28-6-4-19-14(17-2)8-22(25)26/h7-8,10,16-19H,3-6,9,11H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

FTNQKBSMOMALCH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CSCCNC(=C[N+](=O)[O-])NC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H25N7O4S3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

1193434-62-6

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
463.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
463.11301582 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
463.11301582 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
231 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
569
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
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 2016.09.28)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    (EZ)-N-Methyl-N'-(2-(((4-(((2-(((EZ)-1-(methylamino)-2-nitroethenyl)amino)ethyl)sulfanyl)methyl)thiazol-2-yl)methyl)sulfanyl)ethyl)-2-nitroethene-1,1-diamine
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=1193434626
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    (EZ)-N-METHYL-N'-(2-(((4-(((2-(((EZ)-1-(METHYLAMINO)-2-NITROETHENYL)AMINO)ETHYL)SULFANYL)METHYL)THIAZOL-2-YL)METHYL)SULFANYL)ETHYL)-2-NITROETHENE-1,1-DIAMINE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GS56V5H5TY
  3. PubChem
CONTENTS