Geometry & MOs

Info

ID:	237695
PubChem CID:	92720890
Reduced:	S2O3N4H20C22 (1)
Stoich.:	A2B3C4D20E22 (1)
Weight, g/mol:	478.113333
ΔH_f, kcal/mol:	-1.09
Dipole, Da:	9.37
IP(EA), eV:	-8.28(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)[C@@H]2C3=C(NN(C3=NC(=O)CS2)C4=NC5=CC=CC=C5S4)C)O

DOS

IR

Vibrations