CAS 38116-89-1|2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride|3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-1,2$l^{5},3,4-tet...

General Information

Structure

Molecular Formula

C₂₄H₁₆ClN₇O₂S

Molecular Mass

501.94754

Exact Mass

501.07747147

Charge

InChI

InChI=1S/C24H15N7O2S.ClH/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);1H/b13-10+;

InChIKey

ZPGCKYFKHCIWHR-RSGUCCNWSA-N

Canonic Smiles

O=c1[nH][nH]c(=O)c2c1ccc(c2)[n+]1nc(nn1c1nc2c(s1)cccc2)/C=C/c1ccccc1.[Cl-]

Isomeric Smiles

O=c1[nH][nH]c(=O)c2cc(ccc12)[n+]1nc(/C=C/c2ccccc2)nn1c1nc2c(s1)cccc2.[Cl-]

Calculated Properties

JChem

Acid pKa

10.006554

H Acceptors

H Donor

LogD (pH = 5.5)

2.2851377

LogD (pH = 7.4)

2.3708165

Log P

2.2839258

Molar Refractivity

151.0333

Polarizability

48.914993

Polar Surface Area

105.68

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.76

LOG S

-5.25

Solubility (Water)

2.81e-03 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium ChlorideBSPT Chloride2-(2′-Benzothiazolyl)-5-styryl-3-(4′-phthalhydrazidyl)tetrazolium chlorideBPST Chloride

IUPAC Traditional name

3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-1,2$l^{5},3,4-tetrazol-2-ylium chloride 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 chloride

IUPAC name

3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-3H-1,2$l^{5},3,4-tetrazol-2-ylium chloride 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 chloride

Names and Identifiers

Registration numbers

PubChem CID

61056206441024

PubChem SID

4650517316096512224892050

MDL Number

MFCD00063504

EC Number

253-785-9

CAS Number

38116-89-1