Geometry & MOs

Info

ID:	398237
PubChem CID:	135032415
Reduced:	O2S13C40H44 (1)
Stoich.:	A2B13C40D44 (1)
Weight, g/mol:	254.06396
ΔH_f, kcal/mol:	-63.48
Dipole, Da:	4.97
IP(EA), eV:	-7.74(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(2-phenyl-1,3-benzothiazol-3-ium-3-yl)ethanone

Drug info:

PubChemData

Smile

CC1(SC2=CC3=C(C(=C2S1)C(C4=C5C(=CC6=C4SC(S6)(C)C)SC(S5)(C)C)C7=C8C(=C(C9=C7SC(S9)(C)C)SCC(=O)OC)SC(S8)(C)C)SC(S3)(C)C)C

DOS

IR

Vibrations