2-Acetylbenzothiazole

C9H7NOSCAS 1629-78-3177.22 g/mol

Open in Covalent MOL file
ONS
Ketone

Properties

Molecular formula
C9H7NOS
Molar mass
177.22 g/mol
Exact mass
177.0248 Da
logP
2.50Crippen estimate
Polar surface area
30.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
1629-78-3
SMILES
CC(=O)C1=NC2=CC=CC=C2S1
InChIKey
GSTOPVGJHLPSBJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3

Weigh it out

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

Names and synonyms

1 names
  • 1-(1,3-Benzothiazol-2-yl)ethan-1-one

Work with 2-Acetylbenzothiazole

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

Benzothiazole-2-carbonyl chloride67748-61-260 % similar 2-Methylbenzothiazole120-75-252 % similar 1-(1H-Benzimidazol-2-yl)ethanone939-70-847 % similar 2-Fluorobenzothiazole1123-98-447 % similar 2-Acetylbenzothiophene22720-75-845 % similar 1-(2-Quinoxalinyl)ethanone25594-62-145 % similar 2-(Trimethylsilyl)benzothiazole32137-73-843 % similar 2-(Methylthio)benzothiazole615-22-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(4-Isothiocyanatophenyl)ethan-1-one2131-57-9 3-Acetylphenylisothiocyanate3125-71-1 2-Hydroxy-4-phenylthiazole3884-31-9 Thianaphthene-2-carboxamide6314-42-7 1-(Benzo[d]thiazol-5-yl)ethanone90347-90-3

Elsewhere

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