Geometry & MOs

Info

ID:	56589
PubChem CID:	17436459
Reduced:	SCl2N2O3H16C17 (1)
Stoich.:	AB2C2D3E16F17 (1)
Weight, g/mol:	403.989396
ΔH_f, kcal/mol:	-94.74
Dipole, Da:	3.99
IP(EA), eV:	-9.36(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]butanenitrile

Drug info:

PubChemData

Smile

CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations