Geometry & MOs

Info

ID:	35063
PubChem CID:	7979251
Reduced:	SN2O2C17H18 (1)
Stoich.:	AB2C2D17E18 (1)
Weight, g/mol:	413.109707
ΔH_f, kcal/mol:	-26.57
Dipole, Da:	4.06
IP(EA), eV:	-8.84(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NNC(=O)CCSC2=CC=CC=C2

DOS

IR

Vibrations