Geometry & MOs

Info

ID:	142085
PubChem CID:	52978111
Reduced:	BrSO3N5H18C23 (1)
Stoich.:	ABC3D5E18F23 (1)
Weight, g/mol:	394.146347
ΔH_f, kcal/mol:	51.13
Dipole, Da:	9.38
IP(EA), eV:	-8.62(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-(4-benzylpiperazine-1-carbonyl)-7aH-1,3-benzothiazol-2-ylidene]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N=C2/C(=N/S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)/N=C4C=CC=CC4=N2)Br

DOS

IR

Vibrations