Geometry & MOs

Info

ID:	136768
PubChem CID:	52097184
Reduced:	SN4O5H14C18 (1)
Stoich.:	AB4C5D14E18 (1)
Weight, g/mol:	459.08351
ΔH_f, kcal/mol:	-47.76
Dipole, Da:	7.89
IP(EA), eV:	-9.27(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-2-ethylsulfonyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

COC1=CC(=CC=C1)OC(=O)CSC2=NC(=NC3=CC(=O)NN32)C4=CC=CO4

DOS

IR

Vibrations