Geometry & MOs

Info

ID:	62255
PubChem CID:	26718631
Reduced:	SN3O3C22H23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	473.177313
ΔH_f, kcal/mol:	-21.69
Dipole, Da:	4.93
IP(EA), eV:	-8.14(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-4-(1,3-benzothiazol-2-yl)-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]pent-4-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC=C(C=C3)OCC4=CSC=N4

DOS

IR

Vibrations