Geometry & MOs

Info

ID:	35106
PubChem CID:	7979320
Reduced:	N2S2O3H12C13 (1)
Stoich.:	A2B2C3D12E13 (1)
Weight, g/mol:	302.072513
ΔH_f, kcal/mol:	-43.65
Dipole, Da:	3.57
IP(EA), eV:	-9.38(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CSC(=C1)C(=O)CCC(=O)NNC(=O)C2=CC=CS2

DOS

IR

Vibrations