Geometry & MOs

Info

ID:	162249
PubChem CID:	57394053
Reduced:	ClN3O3S3C18H20 (1)
Stoich.:	AB3C3D3E18F20 (1)
Weight, g/mol:	500.98502
ΔH_f, kcal/mol:	-77.31
Dipole, Da:	1.75
IP(EA), eV:	-8.92(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[6-bromo-5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CCOC(=O)CCSC1=NC2=CC(=C(C=C2S1)Cl)N3C(=O)SC(=N3)C(C)(C)C

DOS

IR

Vibrations