Geometry & MOs

Info

ID:

124157

PubChem CID:

50873648

Reduced:

BrN2S3O6H13C22 (1)

Stoich.:

AB2C3D6E13F22 (1)

Weight, g/mol:

544.94248

ΔHf, kcal/mol:

-21.22

Dipole, Da:

8.29

IP(EA), eV:

 -9.42(-1.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-bromo-6-methoxy-4-[(E)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C/2\C(=O)N(C(=S)S2)C3=CC=C(C=C3)[N+](=O)[O-])Br)OC(=O)C4=CC=CS4

DOS

IR

Vibrations