Geometry & MOs

Info

ID:	11847
PubChem CID:	121980
Reduced:	N2O3S3C16H20 (1)
Stoich.:	A2B3C3D16E20 (1)
Weight, g/mol:	384.063606
ΔH_f, kcal/mol:	-78.55
Dipole, Da:	5.43
IP(EA), eV:	-8.52(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[N-(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)-C-sulfanylcarbonimidoyl]sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC2=CC(=C(C=C2S1)N=C(S)SCCC(=O)O)OC

DOS

IR

Vibrations