Geometry & MOs

Info

ID:	169420
PubChem CID:	75103019
Reduced:	SO3N5C19H21 (1)
Stoich.:	AB3C5D19E21 (1)
Weight, g/mol:	450.144965
ΔH_f, kcal/mol:	-60.94
Dipole, Da:	3.0
IP(EA), eV:	-8.38(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-[(4-methylpiperazin-1-yl)methyl]-3H-1,3-benzothiazol-2-ylidene]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

Drug info:

PubChemData

Smile

COC1=NC(=NC=C1)C(=C2NC3=C(S2)C=C(C=C3)CN4CCOCC4)C(=O)N

DOS

IR

Vibrations