Geometry & MOs

Info

ID:	67573
PubChem CID:	46506747
Reduced:	ClS2N4O4H23C27 (1)
Stoich.:	AB2C4D4E23F27 (1)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	-57.42
Dipole, Da:	3.02
IP(EA), eV:	-8.98(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-(2,5-dimethylphenyl)-2,5,5-trioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NC=C3C(=N2)C4=CC=CC=C4N(S3(=O)=O)CC5=CC(=CC=C5)OC

DOS

IR

Vibrations