Geometry & MOs

Info

ID:	67553
PubChem CID:	46506698
Reduced:	BrFSN3O5H19C27 (1)
Stoich.:	ABCD3E5F19G27 (1)
Weight, g/mol:	452.096141
ΔH_f, kcal/mol:	-156.18
Dipole, Da:	8.14
IP(EA), eV:	-8.8(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C3=C(C(=O)N(C2=O)C4=C(C=C(C=C4)Br)F)SC5=CC=CC=C53

DOS

IR

Vibrations