Geometry & MOs

Info

ID:	124120
PubChem CID:	50872815
Reduced:	SN2O8H14C22 (1)
Stoich.:	AB2C8D14E22 (1)
Weight, g/mol:	495.036578
ΔH_f, kcal/mol:	-124.8
Dipole, Da:	11.62
IP(EA), eV:	-9.29(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=O)S2)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=CO4

DOS

IR

Vibrations