Geometry & MOs

Info

ID:	425773
PubChem CID:	135127914
Reduced:	ClSO2N4C23H27 (1)
Stoich.:	ABC2D4E23F27 (1)
Weight, g/mol:	455.141596
ΔH_f, kcal/mol:	9.79
Dipole, Da:	1.75
IP(EA), eV:	-8.06(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[[(6E,8Z)-7-methoxy-2-pyridin-3-yl-5,10-dihydrocycloocta[d]pyrimidin-4-yl]amino]-1,3-benzothiazol-5-yl]ethanone

Drug info:

PubChemData

Smile

CC/C(=C\C1=C(CN=C(N=C1NC2=C(SC=C2)C(=O)OC)C/C(=C/C=C\N)/C)C=C)/Cl

DOS

IR

Vibrations