Geometry & MOs

Info

ID:	172724
PubChem CID:	75544614
Reduced:	BrO2S2N3C16H20 (1)
Stoich.:	AB2C2D3E16F20 (1)
Weight, g/mol:	525.03916
ΔH_f, kcal/mol:	-76.62
Dipole, Da:	3.49
IP(EA), eV:	-8.8(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-bromo-N-(2,5-diethoxyphenyl)-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

C1CCC(C1)NC(=O)C2=C3NC(=O)C4CC(CCC4N3C(=S)S2)Br

DOS

IR

Vibrations