Geometry & MOs

Info

ID:	165920
PubChem CID:	74614560
Reduced:	SO4N5C22H29 (1)
Stoich.:	AB4C5D22E29 (1)
Weight, g/mol:	401.043874
ΔH_f, kcal/mol:	-105.06
Dipole, Da:	13.72
IP(EA), eV:	-9.34(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)CN2CCN(CC2)C(=O)C3CCCN3C4=NS(=O)(=O)C5=CC=CC=C54

DOS

IR

Vibrations