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

• ChemBase ID: 1665
• Molecular Formular: C24H16ClN7O2S
• Molecular Mass: 501.94754
• Monoisotopic Mass: 501.07747147
• SMILES: O=c1[nH][nH]c(=O)c2cc(ccc12)[n+]1nc(/C=C/c2ccccc2)nn1c1nc2c(s1)cccc2.[Cl-]
• Canonical SMILES: O=c1[nH][nH]c(=O)c2c1ccc(c2)[n+]1nc(nn1c1nc2c(s1)cccc2)/C=C/c1ccccc1.[Cl-]
• 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

NAMES AND DATABASE IDS

Names

• 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$l^{5},3,4-tetrazol-2-ylium chloride; 3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-3H-1,2λ^5,3,4-tetrazol-2-ylium chloride
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-1,2$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]-1,2λ^5,3,4-tetrazol-2-ylium chloride
• Synonyms: 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride; BPST Chloride; BSPT Chloride; 2-(2′-Benzothiazolyl)-5-styryl-3-(4′-phthalhydrazidyl)tetrazolium chloride

Database IDs

• CAS Number: 38116-89-1
• EC Number: 253-785-9
• MDL Number: MFCD00063504
• PubChem SID: 46505173; 24892050; 160965122
• PubChem CID: 6441024; 6105620

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2851377
• LogD (pH = 7.4): 2.3708165
• Log P: 2.2839258
• Molar Refractivity: 151.0333 cm^3
• Polarizability: 48.914993 Å^3
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.76
• LOG S: -5.25
• Solubility (Water): 2.81e-03 g/l

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90-95%

DETAILS

DrugBank - DB01897

Drug information: experimental