Geometry & MOs

Info

ID:

124061

PubChem CID:

50871527

Reduced:

N3S3O9H15C23 (1)

Stoich.:

A3B3C9D15E23 (1)

Weight, g/mol:

492.011964

ΔHf, kcal/mol:

-66.13

Dipole, Da:

8.02

IP(EA), eV:

 -8.94(-2.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

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-])OS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

DOS

IR

Vibrations