Geometry & MOs

Info

ID:	71233
PubChem CID:	48414491
Reduced:	ClSN3O3C19H26 (1)
Stoich.:	ABC3D3E19F26 (1)
Weight, g/mol:	411.122833
ΔH_f, kcal/mol:	-62.75
Dipole, Da:	6.49
IP(EA), eV:	-8.98(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one

Drug info:

PubChemData

Smile

CC(C)N(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations