Geometry & MOs

Info

ID:

66791

PubChem CID:

46505276

Reduced:

ClS2N5O5H16C21 (1)

Stoich.:

AB2C5D5E16F21 (1)

Weight, g/mol:

517.028139

ΔHf, kcal/mol:

21.62

Dipole, Da:

5.98

IP(EA), eV:

 -8.91(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C\2/C(=N)N3C(=NC2=O)SN=C3SC)Cl)OCC4=CC=CC=C4[N+](=O)[O-]

DOS

IR

Vibrations