Geometry & MOs

Info

ID:	172728
PubChem CID:	75544618
Reduced:	S2N3O4C20H21 (1)
Stoich.:	A2B3C4D20E21 (1)
Weight, g/mol:	401.123169
ΔH_f, kcal/mol:	-104.89
Dipole, Da:	1.74
IP(EA), eV:	-8.78(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-ethylphenyl)-7-methyl-5-oxo-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

Drug info:

PubChemData

Smile

C1C2C(CC3C1OCO3)N4C(=C(SC4=S)C(=O)NCCC5=CC=CC=C5)NC2=O

DOS

IR

Vibrations