Geometry & MOs

Info

ID:	61817
PubChem CID:	26713407
Reduced:	S2N3O4C24H27 (1)
Stoich.:	A2B3C4D24E27 (1)
Weight, g/mol:	467.130363
ΔH_f, kcal/mol:	-102.46
Dipole, Da:	4.52
IP(EA), eV:	-9.17(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3)S(=O)(=O)N5CCCC5

DOS

IR

Vibrations