chempirical

6-Nitrobenzothiazole

C7H4N2O2SCAS 2942-06-5180.18 g/mol

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Nitro

Properties

Molecular formula
C7H4N2O2S
Molar mass
180.18 g/mol
Exact mass
179.9993 Da
Melting point
173–174 °C
logP
2.20Crippen estimate
Polar surface area
56.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Identifiers

CAS number
2942-06-5
SMILES
O=[N+]([O-])c1ccc2ncsc2c1
InChIKey
QLUFBCVWKTWKBF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H

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Names and synonyms

2 names
  • Benzothiazole, 6-nitro-
  • NSC 170646

Work with 6-Nitrobenzothiazole

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-Chloro-6-nitrobenzothiazole2407-11-654 % similar 6-Nitro-2(3H)-benzothiazolethione4845-58-354 % similar 6-Nitroquinoline613-50-350 % similar 5-Nitrobenzimidazole94-52-050 % similar 2-Methyl-6-nitroquinoline613-30-948 % similar 3-Amino-5-nitro-2,1-benzisothiazole14346-19-147 % similar 5-Nitrobenzotriazole2338-12-746 % similar 7-Nitroquinoline613-51-446 % similar

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

Same formula

4-Nitrophenyl isothiocyanate2131-61-5 3-Nitrophenyl isothiocyanate3529-82-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook