2,1,3-Benzothiadiazole-5-carbaldehyde

C7H4N2OSCAS 71605-72-6164.18 g/mol

Open in Covalent MOL file
NSNO
Aldehyde

Properties

Molecular formula
C7H4N2OS
Molar mass
164.18 g/mol
Exact mass
164.0044 Da
logP
1.50Crippen estimate
Polar surface area
42.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
71605-72-6
SMILES
C1=CC2=NSN=C2C=C1C=O
InChIKey
GEFIFDVQYCPLHC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H

Weigh it out

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

Work with 2,1,3-Benzothiadiazole-5-carbaldehyde

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

Quinoxaline-6-carbaldehyde130345-50-557 % similar 1H-Benzimidazole-6-carboxaldehyde58442-17-450 % similar 6-Quinolinecarbaldehyde4113-04-646 % similar Quinoline-7-carbaldehyde49573-30-046 % similar Protocatechuic aldehyde139-85-545 % similar 5-Bromo-benzo[2,1,3]thiadiazole1753-75-945 % similar 5-Fluorobenzo-2,1,3-thiadiazole17821-75-945 % similar 5-Chlorobenzo-2,1,3-thiadiazole2207-32-145 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook