Geometry & MOs

Info

ID:

54691

PubChem CID:

17389110

Reduced:

O2S3N6H34C38 (1)

Stoich.:

A2B3C6D34E38 (1)

Weight, g/mol:

493.149384

ΔHf, kcal/mol:

76.68

Dipole, Da:

5.46

IP(EA), eV:

 -8.59(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=C(C=C1)N=C(S2)SCC(=O)N3C4=C(CCCC4)C5=CC=CC=C53)SC6=NN=C(N6C)CC7=CC=CC8=CC=CC=C87

DOS

IR

Vibrations