Geometry & MOs

Info

ID:

320880

PubChem CID:

126664068

Reduced:

S2N4O9C47H63 (1)

Stoich.:

A2B4C9D47E63 (1)

Weight, g/mol:

445.07978

ΔHf, kcal/mol:

-227.58

Dipole, Da:

6.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.724762

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(E)-2-(2-chlorophenyl)prop-1-enyl]-(methylideneamino)amino]-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OC\2=C(OCO/C2=C\C=C\3/C(C4=C(N3CCC[N+](C)(C)C)C=CC(=C4)S(=O)(=O)O)(C)C)/C=C/C5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)O)CCC[N+](C)(C)C

DOS

IR

Vibrations