chempirical

Benzothiazole-5-carboxylic acid

C8H5NO2SCAS 68867-17-4179.19 g/mol

Open in Covalent MOL file
OHONS
Carboxylic acid

Properties

Molecular formula
C8H5NO2S
Molar mass
179.19 g/mol
Exact mass
179.0041 Da
logP
1.99Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

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
68867-17-4
SMILES
C1=CC2=C(C=C1C(=O)O)N=CS2
InChIKey
RBIZQDIIVYJNRS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)

Weigh it out

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

Names and synonyms

1 names
  • 1,3-Benzothiazole-5-carboxylic acid

Work with Benzothiazole-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

1-(Benzo[d]thiazol-5-yl)ethanone90347-90-362 % similar 6-Quinoxalinecarboxylic acid6925-00-456 % similar 2,1,3-Benzothiadiazole-5-carboxylic acid16405-98-454 % similar 2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-550 % similar Benzotriazole-5-carboxylic acid23814-12-250 % similar 2,3-Dimethylquinoxaline-6-carboxylic acid17635-26-648 % similar 2,6-Naphthalenedicarboxylic acid1141-38-447 % similar 4-Bromoquinoline-6-carboxylic acid219763-87-847 % similar

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

Same formula

3,4-Methylenedioxyphenyl isothiocyanate113504-93-1 4-Isothiocyanatobenzoic acid2131-62-6 3-Isothiocyanatobenzoic acid2131-63-7 6-Benzothiazolecarboxylic acid3622-35-3 Thieno[2,3-b]pyridine-2-carboxylic acid59944-76-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook