Geometry & MOs

Info

ID:	35035
PubChem CID:	7979219
Reduced:	BrSN2O2C17H17 (1)
Stoich.:	ABC2D2E17F17 (1)
Weight, g/mol:	405.135842
ΔH_f, kcal/mol:	-27.45
Dipole, Da:	2.99
IP(EA), eV:	-9.1(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-(propylcarbamoylamino)ethyl] (3S,7aS)-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)CSC2=C(C=C(C=C2)Br)C

DOS

IR

Vibrations