1-ethyl-2-{[3-ethyl-5-(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl}pyridin-1-ium chloride

• ChemBase ID: 154956
• Molecular Formular: C21H22ClN3OS2
• Molecular Mass: 432.00188
• Monoisotopic Mass: 431.08928202
• SMILES: CCn1/c(=C/c2cccc[n+]2CC)/s/c(=c/2\n(c3ccccc3s2)C)/c1=O.[Cl-]
• Canonical SMILES: CCn1/c(=C/c2cccc[n+]2CC)/s/c(=c\2/sc3c(n2C)cccc3)/c1=O.[Cl-]
• InChI: InChI=1S/C21H22N3OS2.ClH/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21;/h6-14H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: VSKYOTRJSLYFHX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{[3-ethyl-5-(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-ethyl-2-{[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl}pyridin-1-ium chloride
• Synonyms: 1-Ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-pyridinium chloride; FJ-776; MKT-077

Database IDs

• CAS Number: 147366-41-4
• PubChem SID: 162249094
• PubChem CID: 6444403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27267998
• LogD (pH = 7.4): 0.27267998
• Log P: 0.27267998
• Molar Refractivity: 137.7027 cm^3
• Polarizability: 44.239872 Å^3
• Polar Surface Area: 27.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: orange to red powder

Safety Information

• RTECS: UU4023332
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Linear Formula: C21H22N3OS2Cl

DETAILS

Sigma Aldrich - M5449

Biochem/physiol Actions
MKT-077 is an inhibitor of mitochondrial hsp70 family member, mortalin (mot-2)n; causes selective death of cancer cells.