Geometry & MOs

Info

ID:	87084
PubChem CID:	49891729
Reduced:	BrFSN2O5H22C27 (1)
Stoich.:	ABCD2E5F22G27 (1)
Weight, g/mol:	478.136257
ΔH_f, kcal/mol:	-153.71
Dipole, Da:	5.32
IP(EA), eV:	-8.86(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N(C(=O)S2)CC3=CC=CC=C3F)Br)OCC(=O)NC4=CC=CC=C4

DOS

IR

Vibrations