Basic information
- CAS
309266-79-3- Standard SMILES
CC(=O)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1- InChIKey
PLWOASAEQXPWOP-UHFFFAOYSA-N- Molecular formula
- C13H14N4O3S
- Average molar mass
- 306.34 g/mol
- Monoisotopic mass
- 306.07866149
Names & identifiers
- Preferred name
- 1-[4-(6-Nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
- IUPAC
- 1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
Names & synonyms
309266-79-31-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethan-1-oneOprea1_232155MLS001167474CHEMBL1407096DTXSID201320671HMS2962C18STK760735AKOS001755797SMR000641588ST4048001
Show more names
1-acetyl-4-(6-nitrobenzothiazol-2-yl)piperazineAG-205/12290030SR-01000525278SR-01000525278-12-(4-acetyl-1-piperazinyl)-6-nitro-1,3-benzothiazoleF2609-10301-(4-(6-nitrobenzo[d]thiazol-2-yl)piperazin-1-yl)ethanone
Database identifiers
- CAS
309266-79-3- PubChem CID
- 700341
- DTXSID
DTXSID201320671- ChEMBL
CHEMBL1407096
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 422
Experimental & physicochemical properties
Solubility31.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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