Geometry & MOs

Info

ID:	51595
PubChem CID:	12014292
Reduced:	SO4N7H13C21 (1)
Stoich.:	AB4C7D13E21 (1)
Weight, g/mol:	379.056152
ΔH_f, kcal/mol:	132.85
Dipole, Da:	4.96
IP(EA), eV:	-10.18(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8Z)-8-(3H-1,3-benzothiazol-2-ylidene)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NN=C3N2NC(=O)C4=C(S3)C(C(=N)OC4C5=CC=C(C=C5)[N+](=O)[O-])C#N

DOS

IR

Vibrations