Geometry & MOs

Info

ID:	167146
PubChem CID:	74786766
Reduced:	N2S2O5C18H21 (1)
Stoich.:	A2B2C5D18E21 (1)
Weight, g/mol:	423.104839
ΔH_f, kcal/mol:	-163.8
Dipole, Da:	1.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759293
Charge, e:	-1

Chem-info

IUPAC name:

4-[[3-(4-butylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C3CS(=O)(=O)CC3SC2=NC(=O)CCCC(=O)[O-])C

DOS

IR

Vibrations