Geometry & MOs

Info

ID:	67591
PubChem CID:	46506777
Reduced:	BrFS2O3N4H18C25 (1)
Stoich.:	ABC2D3E4F18G25 (1)
Weight, g/mol:	594.139548
ΔH_f, kcal/mol:	-45.76
Dipole, Da:	4.1
IP(EA), eV:	-9.07(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-[(3-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=NC(=NC=C3S(=O)(=O)N2CC4=CC(=CC=C4)F)SCC(=O)NC5=CC=C(C=C5)Br

DOS

IR

Vibrations