Geometry & MOs

Info

ID:	394319
PubChem CID:	135022763
Reduced:	NOSC16H18 (2)
Stoich.:	ABCD16E18 (2)
Weight, g/mol:	329.108565
ΔH_f, kcal/mol:	6.19
Dipole, Da:	7.13
IP(EA), eV:	-7.36(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(Z)-(3-hexyl-1,3-benzothiazol-2-ylidene)methyl]-4-hydroxycyclobut-3-ene-1,2-dione

Drug info:

PubChemData

Smile

CCCCCCN1/C(=C/C2=C(C(=O)C2=O)/C=C/3\SC4=CC=CC=C4N3CCCCCC)/SC5=CC=CC=C15

DOS

IR

Vibrations