ethyl N-(6-fluoro-1,3-benzothiazol-2-yl)carbamate

• ChemBase ID: 250808
• Molecular Formular: C10H9FN2O2S
• Molecular Mass: 240.2540632
• Monoisotopic Mass: 240.03687676
• SMILES: c1(nc2c(s1)cc(cc2)F)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1nc2c(s1)cc(cc2)F
• InChI: InChI=1S/C10H9FN2O2S/c1-2-15-10(14)13-9-12-7-4-3-6(11)5-8(7)16-9/h3-5H,2H2,1H3,(H,12,13,14)
• InChIKey: LOOVJOXWILMLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(6-fluoro-1,3-benzothiazol-2-yl)carbamate
• IUPAC Traditional name: ethyl N-(6-fluoro-1,3-benzothiazol-2-yl)carbamate
• Synonyms: ethyl 6-fluoro-1,3-benzothiazol-2-ylcarbamate

Database IDs

• MDL Number: MFCD07687985
• PubChem SID: 164306718
• PubChem CID: 7131528

CALCULATED PROPERTIES

• Acid pKa: 12.099494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1542127
• LogD (pH = 7.4): 3.1542246
• Log P: 3.1542332
• Molar Refractivity: 58.0536 cm^3
• Polarizability: 22.776804 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%