sodium (4S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

• ChemBase ID: 133383
• Molecular Formular: C13H11N2NaO3S2
• Molecular Mass: 330.35781
• Monoisotopic Mass: 330.0108785
• SMILES: CCOc1ccc2c(c1)sc(n2)C1=N[C@H](CS1)C(=O)[O-].[Na+]
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)C1=N[C@H](CS1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C13H12N2O3S2.Na/c1-2-18-7-3-4-8-10(5-7)20-12(14-8)11-15-9(6-19-11)13(16)17;/h3-5,9H,2,6H2,1H3,(H,16,17);/q;+1/p-1/t9-;/m1./s1
• InChIKey: PYKJITLAHMFBSA-SBSPUUFOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: sodium (4S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
• Synonyms: 4,5-Dihydro-2-(6-ethoxy-2-benzothiazolyl)-4-thiazolinecarboxylic acid sodium salt; 6′-O-Ethylluciferin sodium salt; Luciferin 6′-ethyl ether sodium salt

Database IDs

• CAS Number: 103404-64-4
• MDL Number: MFCD00135087
• PubChem SID: 24896512; 162227660; 24882268
• PubChem CID: 23697332

CALCULATED PROPERTIES

• Acid pKa: 3.5697336
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8145106
• LogD (pH = 7.4): -0.6114932
• Log P: 2.7433267
• Molar Refractivity: 87.9937 cm^3
• Polarizability: 30.862051 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble10 mg/mL, clear, colorless

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 99% (TLC)
• Linear Formula: C13H12N2O3S2