Geometry & MOs

Info

ID:	38172
PubChem CID:	8027689
Reduced:	NSO2H5C6 (2)
Stoich.:	ABC2D5E6 (2)
Weight, g/mol:	412.076279
ΔH_f, kcal/mol:	-62.99
Dipole, Da:	1.73
IP(EA), eV:	-9.09(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3aS,6aR)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1[C@@H]([C@@H]2CO[C@@H](C1=O)O2)N3C(=S)OC(=N3)C4=CC=CS4

DOS

IR

Vibrations