5-Nitrobenzothiazole

C₇H₄N₂O₂SCAS 2942-07-6180.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₄N₂O₂S
Molar mass: 180.18 g/mol
Exact mass: 179.9993 Da
logP: 2.20Crippen estimate
Polar surface area: 56.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2942-07-6

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])N=CS2

InChIKey

AEUQLELVLDMMKB-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 5-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

5-Nitro-1,3-benzothiazol-2-amine73458-39-654 % similar 7-Nitroquinoline613-51-450 % similar 4-Chloro-6-nitroquinazoline19815-16-847 % similar 2-Chloro-6-nitrobenzothiazole2407-11-647 % similar 6-Nitro-2(3H)-benzothiazolethione4845-58-347 % similar 3-Amino-5-nitrobenzoisothiazole84987-89-347 % similar 6-Nitroquinoline613-50-346 % similar 6-Nitroindazole7597-18-446 % similar

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

Same formula

2,1,3-Benzothiadiazole-5-carboxylic acid16405-98-4 4-Nitrophenyl isothiocyanate2131-61-5 6-Nitrobenzothiazole2942-06-5 3-Nitrophenyl isothiocyanate3529-82-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook