2-(3-oxo-1,3-dihydro-2,1-benzothiazol-1-yl)acetic acid

• ChemBase ID: 116448
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: n1(sc(=O)c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1sc(=O)c2c1cccc2
• InChI: InChI=1S/C9H7NO3S/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14-10/h1-4H,5H2,(H,11,12)
• InChIKey: RMUQBPKTERUXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1,3-dihydro-2,1-benzothiazol-1-yl)acetic acid
• IUPAC Traditional name: (3-oxo-2,1-benzothiazol-1-yl)acetic acid
• Synonyms: (3-oxo-2,1-benzisothiazol-1(3H)-yl)acetic acid

Database IDs

• MDL Number: MFCD09743284
• PubChem SID: 162101672
• PubChem CID: 12210650

CALCULATED PROPERTIES

• Acid pKa: 3.5580153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2856357
• LogD (pH = 7.4): -1.7070351
• Log P: 1.650199
• Molar Refractivity: 63.1424 cm^3
• Polarizability: 19.975111 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.22

Product Information

• Purity: 93%