Geometry & MOs

Info

ID:	337227
PubChem CID:	127256792
Reduced:	NSO3C11H13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	468.030592
ΔH_f, kcal/mol:	-96.54
Dipole, Da:	1.16
IP(EA), eV:	-8.55(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2E)-2-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

COCCOC(=O)N1CSC2=CC=CC=C21

DOS

IR

Vibrations