Geometry & MOs

Info

ID:	170041
PubChem CID:	75187205
Reduced:	SN3O4C23H29 (1)
Stoich.:	AB3C4D23E29 (1)
Weight, g/mol:	502.01845
ΔH_f, kcal/mol:	-166.76
Dipole, Da:	8.77
IP(EA), eV:	-8.85(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-bromophenyl)methyl]-3-(2-fluorophenyl)-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,4-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COC(=O)C1CCC2C(C1)NC(=S)N(C2=O)C3=CC=CC(=C3)C(=O)NC4CCCCC4

DOS

IR

Vibrations