Geometry & MOs

Info

ID:	168159
PubChem CID:	74930522
Reduced:	ClSO2N5C21H22 (1)
Stoich.:	ABC2D5E21F22 (1)
Weight, g/mol:	442.032496
ΔH_f, kcal/mol:	-13.49
Dipole, Da:	7.51
IP(EA), eV:	-8.45(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-3-(1,3-thiazol-2-ylmethyl)-4aH-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

C1CC2C(CC1C(=O)NCC3=CC=C(C=C3)Cl)NC(=S)N(C2=O)NC4=CC=CC=N4

DOS

IR

Vibrations