Geometry & MOs

Info

ID:	174540
PubChem CID:	75781036
Reduced:	SCl2N4O4C22H23 (1)
Stoich.:	AB2C4D4E22F23 (1)
Weight, g/mol:	517.074168
ΔH_f, kcal/mol:	-67.26
Dipole, Da:	8.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.004156
Charge, e:	0

Chem-info

IUPAC name:

N-[8-(difluoromethoxy)quinolin-5-yl]-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)C(CNC(=O)C2=CN=C(N=C2Cl)S(=O)(=O)CC3=CC=C(C=C3)Cl)C4=CC=CO4

DOS

IR

Vibrations