Geometry & MOs

Info

ID:

66792

PubChem CID:

46505277

Reduced:

ClS2N5O5H16C21 (1)

Stoich.:

AB2C5D5E16F21 (1)

Weight, g/mol:

516.069275

ΔHf, kcal/mol:

20.67

Dipole, Da:

8.43

IP(EA), eV:

 -9.01(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-3-ethylsulfanyl-5-imino-[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=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations