Geometry & MOs

Info

ID:	88583
PubChem CID:	49955559
Reduced:	BrFSO2N3H24C27 (1)
Stoich.:	ABCD2E3F24G27 (1)
Weight, g/mol:	578.07492
ΔH_f, kcal/mol:	4.3
Dipole, Da:	6.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.893747
Charge, e:	-1

Chem-info

IUPAC name:

ethyl 4-[[(2Z)-2-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetyl]amino]benzoate;bromide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCN=C2N(C(=O)/C(=C\C(=O)NC3=CC=C(C=C3)F)/S2)CCC4=CC=CC=C4.[Br-]

DOS

IR

Vibrations