Geometry & MOs

Info

ID:	67551
PubChem CID:	46506693
Reduced:	SN2O3H24C25 (1)
Stoich.:	AB2C3D24E25 (1)
Weight, g/mol:	446.130028
ΔH_f, kcal/mol:	-56.25
Dipole, Da:	6.56
IP(EA), eV:	-8.68(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-[(4-acetylanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2lambda6,1-benzothiazin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN/C=C/2\C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=CC(=C4)C

DOS

IR

Vibrations