Geometry & MOs

Info

ID:	172722
PubChem CID:	75544148
Reduced:	O3N4C21H26 (1)
Stoich.:	A3B4C21D26 (1)
Weight, g/mol:	497.00786
ΔH_f, kcal/mol:	-74.92
Dipole, Da:	4.12
IP(EA), eV:	-9.23(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-bromo-N-(2,5-dimethoxyphenyl)-5-oxo-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

Drug info:

PubChemData

Smile

COCCNC(=O)C1=CC=C(C=C1)CN2C3C(CCCN3)N4C=CC=C4C2=O

DOS

IR

Vibrations