Geometry & MOs

Info

ID:	234001
PubChem CID:	92297512
Reduced:	O5C24H26 (1)
Stoich.:	A5B24C26 (1)
Weight, g/mol:	414.118418
ΔH_f, kcal/mol:	-162.64
Dipole, Da:	4.39
IP(EA), eV:	-9.01(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5E)-3-[(2R)-butan-2-yl]-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1[C@H]2CC(=CC(=O)[C@H]2C(=O)OCC)C3=CC(=CC=C3)OC

DOS

IR

Vibrations