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

• ChemBase ID: 250809
• Molecular Formular: C14H9FN2O2S
• Molecular Mass: 288.2968632
• Monoisotopic Mass: 288.03687676
• SMILES: c1(nc2c(s1)cc(cc2)F)NC(=O)Oc1ccccc1
• Canonical SMILES: O=C(Nc1nc2c(s1)cc(cc2)F)Oc1ccccc1
• InChI: InChI=1S/C14H9FN2O2S/c15-9-6-7-11-12(8-9)20-13(16-11)17-14(18)19-10-4-2-1-3-5-10/h1-8H,(H,16,17,18)
• InChIKey: QHSNKKPRRSEVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07690489
• PubChem SID: 164306719
• PubChem CID: 7131529

CALCULATED PROPERTIES

• Acid pKa: 12.023668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4553633
• LogD (pH = 7.4): 4.455374
• Log P: 4.455384
• Molar Refractivity: 73.0826 cm^3
• Polarizability: 28.615503 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.08

Product Information

• Purity: 95%