Geometry & MOs

Info

ID:	84426
PubChem CID:	49866407
Reduced:	BrSN3O5C14H18 (1)
Stoich.:	ABC3D5E14F18 (1)
Weight, g/mol:	379.99517
ΔH_f, kcal/mol:	-154.29
Dipole, Da:	3.13
IP(EA), eV:	-9.12(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

iron;(2R,4R)-3-methyl-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidin-4-yl]-1,3-thiazolidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Br

DOS

IR

Vibrations