2-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 132702
• Molecular Formular: C12H10N2O3S2
• Molecular Mass: 294.3494
• Monoisotopic Mass: 294.01328419
• SMILES: COc1ccc2c(c1)sc(n2)C1=NC(CS1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)sc(n2)C1=NC(CS1)C(=O)O
• InChI: InChI=1S/C12H10N2O3S2/c1-17-6-2-3-7-9(4-6)19-11(13-7)10-14-8(5-18-10)12(15)16/h2-4,8H,5H2,1H3,(H,15,16)
• InChIKey: ZTQKCGHSTKIWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(6-methoxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• Synonyms: 4,5-Dihydro-2-(6-methoxy-2-benzothiazolyl)-4-thiazolinecarboxylic acid; Luciferin 6′-methyl ether sodium salt

Database IDs

• CAS Number: 3022-11-5
• MDL Number: MFCD00135794
• PubChem SID: 24896273; 162226979
• PubChem CID: 3404360

CALCULATED PROPERTIES

• Acid pKa: 3.571365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4593254
• LogD (pH = 7.4): -0.9677431
• Log P: 2.3865187
• Molar Refractivity: 72.408 cm^3
• Polarizability: 29.141962 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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