Geometry & MOs

Info

ID:

160918

PubChem CID:

57390240

Reduced:

P11N36O106C156H193 (1)

Stoich.:

A11B36C106D156E193 (1)

Weight, g/mol:

369.151098

ΔHf, kcal/mol:

-4876.65

Dipole, Da:

32.97

IP(EA), eV:

 -10.05(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-hydroxyethylimino)-3-methyl-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3OCOCCC#N)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5OCOCCC#N)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7OCOCCC#N)N8C=CC(=O)NC8=O)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9OCOCCC#N)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCOCCC#N)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCOCCC#N)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCOCCC#N)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCOCCC#N)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCOCCC#N)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCOCCC#N)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCOCCC#N)N1C=CC(=O)NC1=O)CO)O)OCOCCC#N

DOS

IR

Vibrations