chempirical

2-[(2,4-Dinitrophenyl)thio]-benzothiazole

C13H7N3O4S2CAS 17586-89-9333.34 g/mol

Open in Covalent MOL file
NSSN+OO−N+OO−
NitroSulfide

Properties

Molecular formula
C13H7N3O4S2
Molar mass
333.34 g/mol
Exact mass
332.9878 Da
logP
4.26Crippen estimate
Polar surface area
99.2 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
17586-89-9
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChIKey
RCPUUVXIUIWMEE-UHFFFAOYSA-N
InChI
InChI=1S/C13H7N3O4S2/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H

Weigh it out

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Names and synonyms

1 names
  • Benzothiazole, 2-[(2,4-dinitrophenyl)thio]-

Work with 2-[(2,4-Dinitrophenyl)thio]-benzothiazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dinitrophenyl thiocyanate1594-56-549 % similar 2,4-Dinitrobenzenesulfenyl chloride528-76-749 % similar 2-Chloro-6-nitrobenzothiazole2407-11-645 % similar 6-Nitro-2(3H)-benzothiazolethione4845-58-345 % similar 5-Nitro-1,3-benzothiazol-2-amine73458-39-645 % similar Accelerator DM120-78-543 % similar 2,4-Dinitrophenol51-28-543 % similar C.I. Sulphur black 11326-82-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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