2,1,3-Benzothiadiazole-5-carboxylic acid

C7H4N2O2SCAS 16405-98-4180.18 g/mol

Open in Covalent MOL file
NSNOHO
Carboxylic acid

Properties

Molecular formula
C7H4N2O2S
Molar mass
180.18 g/mol
Exact mass
179.9993 Da
logP
1.39Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
1 / 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
16405-98-4
SMILES
C1=CC2=NSN=C2C=C1C(=O)O
InChIKey
YHMXJZVGBCACMT-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)

Weigh it out

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

Work with 2,1,3-Benzothiadiazole-5-carboxylic acid

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

6-Quinoxalinecarboxylic acid6925-00-461 % similar 2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-559 % similar Benzotriazole-5-carboxylic acid23814-12-259 % similar 2,1,3-Benzothiadiazole-5-carbonyl chloride321309-31-359 % similar 2,6-Naphthalenedicarboxylic acid1141-38-457 % similar 2,3-Dimethylquinoxaline-6-carboxylic acid17635-26-656 % similar 1H-Benzimidazole-5-carboxylic acid15788-16-654 % similar Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrophenyl isothiocyanate2131-61-5 6-Nitrobenzothiazole2942-06-5 5-Nitrobenzothiazole2942-07-6 3-Nitrophenyl isothiocyanate3529-82-6

Elsewhere

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