chempirical

6-Benzothiazolecarboxylic acid

C8H5NO2SCAS 3622-35-3179.19 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
Melting point
245–246 °C
logP
1.99Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
3622-35-3
SMILES
O=C(O)c1ccc2ncsc2c1
InChIKey
DMPZJACLHDWUFS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)

Weigh it out

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

Names and synonyms

3 names
  • 1,3-Benzothiazole-6-carboxylic acid
  • Benzo[d]thiazole-6-carboxylic acid
  • 1: PN: WO2008156676 SEQID: 1 claimed sequence

Work with 6-Benzothiazolecarboxylic 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-Quinolinecarboxylic acid10349-57-250 % similar 1H-Benzimidazole-5-carboxylic acid15788-16-650 % similar 2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-550 % similar 2,6-Naphthalenedicarboxylic acid1141-38-447 % similar 6-Benzothiazolamine533-30-246 % similar Terephthalic acid100-21-045 % similar Lutidinic acid499-80-945 % similar Trimellitic acid528-44-944 % 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 Thieno[2,3-B]pyridine-2-carboxylic acid59944-76-2

Elsewhere

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