chempirical

4H-1,4-Benzothiazin-3-one

C8H7NOSCAS 5325-20-2165.21 g/mol

Open in Covalent MOL file
OHNS
Sulfide

Properties

Molecular formula
C8H7NOS
Molar mass
165.21 g/mol
Exact mass
165.0248 Da
Melting point
179 °C
logP
2.38Crippen estimate
Polar surface area
32.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
5325-20-2
SMILES
OC1=Nc2ccccc2SC1
InChIKey
GTFMIJNXNMDHAB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

Weigh it out

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

Names and synonyms

11 names
  • 2H-1,4-Benzothiazin-3(4H)-one
  • 3,4-Dihydro-3-oxo-2H-1,4-benzothiazine
  • 1,4-Benzothiazin-3-one
  • 2,3-Dihydro-3-oxo-4H-1,4-benzothiazine
  • 4H-Benzo[1,4]thiazin-3-one
  • NSC 130
  • 4H-Benzothiazin-3-one
  • 3-Oxo-3,4-dihydro-2H-1,4-benzothiazine
  • 2H-Benzo[b][1,4]thiazin-3(4H)-one
  • 3-Oxo-1,4-benzothiazine
  • 3,4-Dihydro-2H-1,4-benzothiazin-3-one

Work with 4H-1,4-Benzothiazin-3-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

Oxindole59-48-348 % similar 2H-1,4-Benzoxazin-3(4H)-one5466-88-643 % similar 2,2'-Dibenzoylaminodiphenyl disulfide135-57-942 % similar Dibenzo[b,f][1,4]thiazepin-11(10H)-one3159-07-742 % similar 2-Chloro-N-(2-fluorophenyl)acetamide347-66-039 % similar 1,3-Dihydro-2H-pyrrolo[3,2-b]pyridin-2-one32501-05-639 % similar 2-[(Carboxymethyl)thio]benzoic acid135-13-738 % similar 1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one2898-08-038 % similar

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

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 4-Methoxyphenyl isothiocyanate2284-20-0 2-Mercapto-5-methylbenzoxazole22876-22-8 2-Methyl-1,2-benzothiazol-3(2H)-one2527-66-4 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 2-Methoxyphenyl isothiocyanate3288-04-8

Elsewhere

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