Geometry & MOs

Info

ID:	35021
PubChem CID:	7979203
Reduced:	SN2O3C16H16 (1)
Stoich.:	AB2C3D16E16 (1)
Weight, g/mol:	316.088164
ΔH_f, kcal/mol:	-74.4
Dipole, Da:	4.51
IP(EA), eV:	-9.24(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S)-1-cyanoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C#N)OC(=O)[C@@H]1CS[C@@]2(N1C(=O)CC2)C3=CC=CC=C3

DOS

IR

Vibrations