Geometry & MOs

Info

ID:	41053
PubChem CID:	8145181
Reduced:	OCl2N3H15C16 (1)
Stoich.:	AB2C3D15E16 (1)
Weight, g/mol:	408.071468
ΔH_f, kcal/mol:	44.27
Dipole, Da:	4.12
IP(EA), eV:	-9.81(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1([C@H]([C@@H]1C(=O)N/N=C\C2=CC=C(C=C2)C#N)C=C(Cl)Cl)C

DOS

IR

Vibrations