Geometry & MOs

Info

ID:	171136
PubChem CID:	75332405
Reduced:	FISCl2N2O5H22C28 (1)
Stoich.:	ABCD2E2F5G22H28 (1)
Weight, g/mol:	544.94995
ΔH_f, kcal/mol:	-170.13
Dipole, Da:	3.79
IP(EA), eV:	-8.81(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[3-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C=C2C(=O)N(C(=O)S2)CC3=C(C=C(C=C3)F)Cl)I)OCC(=O)NC4=CC(=C(C=C4)C)Cl

DOS

IR

Vibrations