2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group.

Phthalazinones

Organic compounds

Organoheterocyclic compounds

Naphthyridines

Phthalazines

Calculated Property

kind Value Source
logP 1.76 ALOGPS
logS -5.2 ALOGPS
Water Solubility 2.81e-03 g/l ALOGPS
logP 2.28 ChemAxon
IUPAC Name 3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-3H-1,2λ⁵,3,4-tetrazol-2-ylium ChemAxon
Traditional IUPAC Name 3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-1,2λ⁵,3,4-tetrazol-2-ylium ChemAxon
Molecular Weight 466.495 ChemAxon
Monoisotopic Weight 466.108618481 ChemAxon
SMILES O=C1NNC(=O)C2=CC(=CC=C12)[N+]1=NC(C=CC2=CC=CC=C2)=NN1C1=NC2=C(S1)C=CC=C2 ChemAxon
Molecular Formula C24H16N7O2S ChemAxon
InChI InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+ ChemAxon
InChIKey InChIKey=BEIGFKLRGRRJJA-JLHYYAGUSA-O ChemAxon
Polar Surface Area (PSA) 105.68 ChemAxon
Refractivity 151.03 ChemAxon
Polarizability 48.48 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.01 ChemAxon
pKa (strongest basic) -0.54 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 6 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Hematopoietic prostaglandin D synthase : in Human