Geometry & MOs

Info

ID:	194320
PubChem CID:	78515170
Reduced:	ClSO2N3C21H22 (1)
Stoich.:	ABC2D3E21F22 (1)
Weight, g/mol:	404.097683
ΔH_f, kcal/mol:	-64.01
Dipole, Da:	3.02
IP(EA), eV:	-8.89(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC3=C2C(=O)N(C=N3)CC(=O)NC4=C(C=C(C=C4Cl)C)C

DOS

IR

Vibrations