Geometry & MOs

Info

ID:	67532
PubChem CID:	46506664
Reduced:	ClN2S2O3H19C22 (1)
Stoich.:	AB2C2D3E19F22 (1)
Weight, g/mol:	404.119464
ΔH_f, kcal/mol:	-61.91
Dipole, Da:	3.69
IP(EA), eV:	-8.48(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-(anilinomethylidene)-1-[(3-methylphenyl)methyl]-2,2-dioxo-2lambda6,1-benzothiazin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N/C=C\2/C(=O)C3=C(C=CS3)N(S2(=O)=O)CC4=CC(=CC=C4)Cl)C

DOS

IR

Vibrations