Geometry & MOs

Info

ID:	67586
PubChem CID:	46506771
Reduced:	S2N4O5H26C28 (1)
Stoich.:	A2B4C5D26E28 (1)
Weight, g/mol:	556.019738
ΔH_f, kcal/mol:	-82.6
Dipole, Da:	7.18
IP(EA), eV:	-8.65(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C3=CC=CC=C3C4=NC(=NC=C4S2(=O)=O)SCC(=O)NC5=CC(=C(C=C5)OC)OC

DOS

IR

Vibrations