Geometry & MOs

Info

ID:	43590
PubChem CID:	10321505
Reduced:	ClSO4N5C19H20 (1)
Stoich.:	ABC4D5E19F20 (1)
Weight, g/mol:	449.065256
ΔH_f, kcal/mol:	-57.85
Dipole, Da:	8.88
IP(EA), eV:	-8.37(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-[(3-chloro-4-fluorophenyl)methylidene]-1-methyl-2-oxo-6-(3-phenylprop-1-ynyl)-2lambda4,1-benzothiazin-4-one

Drug info:

PubChemData

Smile

C/C(=N/N=C(N)N)/C1=CN(C2=C1C=C(C=C2)Cl)S(=O)(=O)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations