Geometry & MOs

Info

ID:	67576
PubChem CID:	46506753
Reduced:	ClSN3O3H18C20 (1)
Stoich.:	ABC3D3E18F20 (1)
Weight, g/mol:	580.02385
ΔH_f, kcal/mol:	-56.74
Dipole, Da:	2.63
IP(EA), eV:	-9.19(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-bromophenyl)-2-[6-[(2-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C3CS(=O)(=O)CC3N(C2=O)CC4=CC=C(C=C4)C#N)Cl

DOS

IR

Vibrations