Geometry & MOs

Info

ID:	168013
PubChem CID:	74912290
Reduced:	FOSN3H12C18 (1)
Stoich.:	ABCD3E12F18 (1)
Weight, g/mol:	491.162725
ΔH_f, kcal/mol:	46.12
Dipole, Da:	2.8
IP(EA), eV:	-8.28(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC2=CC(=C3NC(=CS3)C(=O)NC4=CC=C(C=C4)F)N=C2C=C1

DOS

IR

Vibrations