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Molecule record

4-nitro-1,3-benzothiazole

C7H4N2O2S

180.19 g/mol

Loading structure

Molecular properties

Formula
C7H4N2O2S
Molar mass
180.19 g·mol−1
Exact mass
179.9993 Da
7
PubChem CID
601876

Functional groups

Aromatic ring
Nitro compound

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 2942-08-7
  • 4-Nitro-1,3-benzothiazole #
  • 4-Nitro-benzothiazole
  • 4-Nitrobenzo[d]thiazole
  • 4-Nitrobenzothiazole
  • AC-25092
  • AKOS016003501
  • Benzothiazole, 4-nitro- (6CI,7CI,8CI,9CI)
Show all 19 synonyms
  • Benzothiazole,4-nitro-(6CI,7CI,8CI,9CI)
  • DA-17159
  • DTXSID90345098
  • F18232
  • F814755
  • InChI=1/C7H4N2O2S/c10-9(11)5-2-1-3-6-7(5)8-4-12-6/h1-4
  • MFCD00022885
  • SCHEMBL1038877
  • SCHEMBL7777578
  • SY290350
  • benzothiazole, 4-nitro-

Structure identifiers

Canonical SMILES
O=[N+]([O-])c1cccc2scnc12
Isomeric SMILES
C1=CC(=C2C(=C1)SC=N2)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O2S/c10-9(11)5-2-1-3-6-7(5)8-4-12-6/h1-4H
InChIKey
HTEFJELLZLFAQE-UHFFFAOYSA-N
PubChem CID
601876

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 4-nitro-1,3-benzothiazole; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 4-nitro-1,3-benzothiazole; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record