Geometry & MOs

Info

ID:	34736
PubChem CID:	7978881
Reduced:	ClNSO4H20C21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	417.080157
ΔH_f, kcal/mol:	-127.48
Dipole, Da:	3.56
IP(EA), eV:	-8.93(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@]2(N(C1=O)[C@@H](CS2)C(=O)OCCOC3=CC=CC=C3Cl)C4=CC=CC=C4

DOS

IR

Vibrations