Geometry & MOs

Info

ID:	67594
PubChem CID:	46506781
Reduced:	BrS2O3N4H21C26 (1)
Stoich.:	AB2C3D4E21F26 (1)
Weight, g/mol:	566.084925
ΔH_f, kcal/mol:	-10.38
Dipole, Da:	3.8
IP(EA), eV:	-9.09(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methoxyphenyl)-2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C3=CC=CC=C3C4=NC(=NC=C4S2(=O)=O)SCC(=O)NC5=CC=CC=C5Br

DOS

IR

Vibrations