Geometry & MOs

Info

ID:	139084
PubChem CID:	52469744
Reduced:	ClN2O2H23C24 (1)
Stoich.:	AB2C2D23E24 (1)
Weight, g/mol:	413.041194
ΔH_f, kcal/mol:	-5.81
Dipole, Da:	3.57
IP(EA), eV:	-8.23(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(4-methyl-2-methylsulfonylimino-1,3-thiazol-5-ylidene)-[[(2S,3R)-6-oxo-2-thiophen-3-ylpiperidin-3-yl]amino]methanolate

Drug info:

PubChemData

Smile

COC1=C(C=C2[C@H]3C4=CC=CC=C4N[C@H](N3CCC2=C1)C5=CC(=CC=C5)Cl)OC

DOS

IR

Vibrations