7-Chloro-2H-1,4-benzothiazin-3(4H)-one

C8H6ClNOSCAS 5333-05-1199.65 g/mol

Open in Covalent MOL file
ONHSCl
AmideAryl halideLactamSulfide

Properties

Molecular formula
C8H6ClNOS
Molar mass
199.65 g/mol
Exact mass
198.9859 Da
logP
2.38Crippen estimate
Polar surface area
29.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
5333-05-1
SMILES
C1C(=O)NC2=C(S1)C=C(C=C2)Cl
InChIKey
JNPOLSNJHCFNCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)

Weigh it out

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

Work with 7-Chloro-2H-1,4-benzothiazin-3(4H)-one

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

5-Chlorooxindole17630-75-055 % similar 2,3-Dihydro-6-(trifluoromethyl)benzo[1,4]-thiazin-3-one716-82-548 % similar 6-Chloro-2H-1,4-benzoxazin-3(4H)-one7652-29-148 % similar 2-[(2,5-Dichlorophenyl)thio]acetic acid6274-27-747 % similar N-(4-Chloro-2-methylphenyl)-3-oxobutanamide20139-55-346 % similar Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate188614-01-945 % similar 4-Chloro-1,3-dihydro-2H-indol-2-one20870-77-341 % similar 5-Chloroisatin17630-76-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-6-methoxybenzothiazole2605-14-3 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook