Geometry & MOs

Info

ID:	62975
PubChem CID:	26737863
Reduced:	ClN2O2C24H25 (1)
Stoich.:	AB2C2D24E25 (1)
Weight, g/mol:	413.086784
ΔH_f, kcal/mol:	-22.74
Dipole, Da:	4.05
IP(EA), eV:	-8.76(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)/C=C/C3=CC4=C(C=CC(=C4)Cl)OC3)C

DOS

IR

Vibrations