chempirical

1,3-Benzothiazole-2-carbaldehyde

C8H5NOSCAS 6639-57-2163.19 g/mol

Open in Covalent MOL file
NSO
Aldehyde

Properties

Molecular formula
C8H5NOS
Molar mass
163.19 g/mol
Exact mass
163.0092 Da
logP
2.11Crippen estimate
Polar surface area
30.0 Ų
H-bond donors / acceptors
0 / 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
6639-57-2
SMILES
C1=CC=C2C(=C1)N=C(S2)C=O
InChIKey
RHKPJTFLRQNNGJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H

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Names and synonyms

1 names
  • Benzothiazole-2-carboxaldehyde

Work with 1,3-Benzothiazole-2-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

Zinc 2-mercaptobenzothiazole155-04-447 % similar 2-Mercaptobenzothiazole sodium salt2492-26-447 % similar 2-Fluorobenzothiazole1123-98-447 % similar 2-Methylbenzothiazole120-75-247 % similar Accelerator DM120-78-547 % similar Mercaptobenzothiazole149-30-447 % similar 2,2′-Methylenebis[benzothiazole]1945-78-447 % similar 2-Bromobenzothiazole2516-40-747 % similar

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

Same formula

Benzoyl isothiocyanate532-55-8

Elsewhere

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