Geometry & MOs

Info

ID:	138758
PubChem CID:	52421614
Reduced:	SO2N3C19H28 (1)
Stoich.:	AB2C3D19E28 (1)
Weight, g/mol:	446.073001
ΔH_f, kcal/mol:	-30.76
Dipole, Da:	3.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967773
Charge, e:	1

Chem-info

IUPAC name:

(6Z)-6-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-imino-3-phenyl-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-one

Drug info:

PubChemData

Smile

CC[C@@H](C1=CC=CS1)NC(=O)NC[C@H](C2=CC=CO2)[NH+]3CCCCC3

DOS

IR

Vibrations