Geometry & MOs

Info

ID:

13963

PubChem CID:

400964

Reduced:

ClS2O3N4H21C27 (1)

Stoich.:

AB2C3D4E21F27 (1)

Weight, g/mol:

548.074361

ΔHf, kcal/mol:

18.91

Dipole, Da:

3.08

IP(EA), eV:

 -8.73(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one

Drug info:

PubChemData

Smile

CC1=NN(C2(C1=CC3=CC(=C(C=C3)O)OC)N(C(=O)CS2)C4=NC5=CC=CC=C5S4)C6=CC(=CC=C6)Cl

DOS

IR

Vibrations