Geometry & MOs

Info

ID:

304446

PubChem CID:

124598810

Reduced:

BrSCl2N2F3O5H24C32 (1)

Stoich.:

ABC2D2E3F5G24H32 (1)

Weight, g/mol:

661.120498

ΔHf, kcal/mol:

-254.35

Dipole, Da:

5.23

IP(EA), eV:

 -9.49(-1.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)N3[C@@H](C(=C(N=C3S2)C(F)(F)F)C(=O)OCC)C4=CC=C(C=C4)Cl)Br)OCC5=CC(=CC=C5)Cl

DOS

IR

Vibrations