Geometry & MOs

Info

ID:	313471
PubChem CID:	126614901
Reduced:	NS2O5H15C16 (1)
Stoich.:	AB2C5D15E16 (1)
Weight, g/mol:	306.013285
ΔH_f, kcal/mol:	-118.98
Dipole, Da:	5.75
IP(EA), eV:	-8.74(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]but-3-enoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)/C=C/CC(=O)O)OC

DOS

IR

Vibrations