Geometry & MOs

Info

ID:	13728
PubChem CID:	397251
Reduced:	Cl2S3N4O4H14C19 (1)
Stoich.:	A2B3C4D4E14F19 (1)
Weight, g/mol:	527.955424
ΔH_f, kcal/mol:	-66.93
Dipole, Da:	7.91
IP(EA), eV:	-9.12(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(1,3-benzothiazol-2-yl)-8-methyl-3-oxo-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]-2,5-dichlorobenzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=NN(C2(C1)N(C(=O)CS2)C3=NC4=CC=CC=C4S3)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl

DOS

IR

Vibrations