Chemical identity

Nizatidine EP Impurity C / Nizatidine S-Oxide / Nizatidine Sulfoxide

CAS 102273-13-2 · C12H21N5O3S2

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-23618
PubChem CID71751150
NameNizatidine EP Impurity C / Nizatidine S-Oxide / Nizatidine Sulfoxide
CAS RN102273-13-2
Molecular formulaC12H21N5O3S2
Molecular weight347.46
IUPAC nameN-[2-[[[2-[(Dimethylamino)methyl]-4-thiazolyl]methyl]sulfinyl]ethyl]-N'-methyl-2-nitro-1,1-ethenediamine
InChIKeyTZKMWRJRDCJAFI-IZZDOVSWSA-N

02Structure identifiers

2D structurePubChem CID 71751150
Two-dimensional chemical structure of Nizatidine EP Impurity C / Nizatidine S-Oxide / Nizatidine Sulfoxide, CAS 102273-13-2
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres1
Ring count1
Secondary amines2
Tertiary amines1
N-methyl amine sites2
SMILESCN/C(=C\[N+](=O)[O-])/NCCS(=O)CC1=CSC(=N1)CN(C)C
InChINot listed
Formula from structureC12H21N5O3S2
Molecular weight from structure347.46

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site3 candidates
Chemical structure of Nizatidine EP Impurity C / Nizatidine S-Oxide / Nizatidine Sulfoxide with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Nizatidine EP Impurity C / Nizatidine S-Oxide / Nizatidine Sulfoxide, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C12H20N6O4S2
Candidate SMILES
CN(C)Cc1nc(CS(=O)CCN/C(=C/[N+](=O)[O-])N(C)N=O)cs1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C12H20N6O4S2
Candidate SMILES
CN/C(=C\[N+](=O)[O-])N(CCS(=O)Cc1csc(CN(C)C)n1)N=O
Candidate 3Possible N-nitroso structural candidate
Calculated formula
C11H18N6O4S2
Candidate SMILES
CN/C(=C\[N+](=O)[O-])NCCS(=O)Cc1csc(CN(C)N=O)n1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 102273-13-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 102273-13-2 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Nizatidine

View API and impurity family

Other names

  • Nizatidine EP Impurity C
  • (E)-N~1~-[2-({2-[(Dimethylamino)methyl]-1,3-thiazol-4-yl}methanesulfinyl)ethyl]-N'~1~-methyl-2-nitroethene-1,1-diamine
  • 102273-13-2
  • (E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
  • DTXSID40858209
  • C12H21N5O3S2
  • MFCD27967041
  • (E)-N1'-[2-[[2-[(dimethylamino)methyl]thiazol-4-yl]methylsulfinyl]ethyl]-N1-methyl-2-nitro-ethene-1,1-diamine

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources