Geometry & MOs

Info

ID:	394321
PubChem CID:	135022765
Reduced:	N2S2O3C32H39 (1)
Stoich.:	A2B2C3D32E39 (1)
Weight, g/mol:	590.263686
ΔH_f, kcal/mol:	-50.42
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.098250
Charge, e:	0

Chem-info

IUPAC name:

4-ethoxy-3,4-bis[(Z)-(3-hexyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxycyclobut-2-en-1-one

Drug info:

PubChemData

Smile

CCCCCCN\1C2=CC=CC=C2S/C1=C\C3=C(C(C3=O)(CC4=[N+](C5=CC=CC=C5S4)CCCCCC)O)O

DOS

IR

Vibrations