Geometry & MOs

Info

ID:	132944
PubChem CID:	51449450
Reduced:	SN2O3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	469.122203
ΔH_f, kcal/mol:	-18.42
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822665
Charge, e:	-1

Chem-info

IUPAC name:

(4-ethoxyphenyl)-[(2R)-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H]2[C@@H](C(=NC(=C2C#N)SCC=C)[O-])C(=O)OC

DOS

IR

Vibrations