Geometry & MOs

Info

ID:	67593
PubChem CID:	46506779
Reduced:	ClFS2O3N4H20C26 (1)
Stoich.:	ABC2D3E4F20G26 (1)
Weight, g/mol:	580.02385
ΔH_f, kcal/mol:	-64.8
Dipole, Da:	5.63
IP(EA), eV:	-9.21(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-bromophenyl)-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(=C(C=C5)F)Cl

DOS

IR

Vibrations