Geometry & MOs

Info

ID:	67909
PubChem CID:	46507404
Reduced:	FSN2O3C25H25 (1)
Stoich.:	ABC2D3E25F25 (1)
Weight, g/mol:	495.09768
ΔH_f, kcal/mol:	-119.38
Dipole, Da:	6.58
IP(EA), eV:	-9.2(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)N(C3=CC=CC=C3S2(=O)=O)CC4=CC=C(C=C4)C(C)(C)C)F

DOS

IR

Vibrations