Geometry & MOs

Info

ID:	67590
PubChem CID:	46506775
Reduced:	ClF2S2O3N4H17C25 (1)
Stoich.:	AB2C2D3E4F17G25 (1)
Weight, g/mol:	583.99877
ΔH_f, kcal/mol:	-97.31
Dipole, Da:	3.14
IP(EA), eV:	-9.2(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-2-[6-[(3-fluorophenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

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)F)Cl

DOS

IR

Vibrations