Geometry & MOs

Info

ID:	133265
PubChem CID:	51500659
Reduced:	SN4O4H19C27 (1)
Stoich.:	AB4C4D19E27 (1)
Weight, g/mol:	339.127957
ΔH_f, kcal/mol:	76.84
Dipole, Da:	6.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.122817
Charge, e:	-1

Chem-info

IUPAC name:

(5R)-5-[(3,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)imino-5H-1,3-thiazol-4-olate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N=C(/C(=C\2/N(C(=O)/C(=C\C3=CC(=CC=C3)[N+](=O)[O-])/S2)C4=CC=CC=C4)/C#N)[O-])C

DOS

IR

Vibrations