Geometry & MOs

Info

ID:

166633

PubChem CID:

74718546

Reduced:

SO2N5C26H30 (1)

Stoich.:

AB2C5D26E30 (1)

Weight, g/mol:

487.132768

ΔHf, kcal/mol:

61.75

Dipole, Da:

19.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.055816

Charge, e:

 -1

Chem-info

IUPAC name:

[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

Drug info:

PubChemData

Smile

CC(C)N1C2=C(C=N1)C(=CC(=N2)C3=CC=CC=C3)C(=O)NCC(C4=CC=CS4)[NH+]5CCOCC5

DOS

IR

Vibrations