Geometry & MOs

Info

ID:	86439
PubChem CID:	49885556
Reduced:	ClSO3N4C24H25 (1)
Stoich.:	ABC3D4E24F25 (1)
Weight, g/mol:	507.139882
ΔH_f, kcal/mol:	-24.79
Dipole, Da:	3.12
IP(EA), eV:	-8.88(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1Cl)SC2=NN=C(N2CC=C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations