4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid

• ChemBase ID: 123645
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c1(=O)n(sc2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C11H11NO3S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)16-12/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: XEAFJQMIKUQLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
• Synonyms: 4-(3-oxobenzo[d]isothiazol-2(3H)-yl)butanoic acid

Database IDs

• PubChem SID: 162217998
• PubChem CID: 462934

CALCULATED PROPERTIES

• Acid pKa: 3.8368864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08131235
• LogD (pH = 7.4): -1.659788
• Log P: 1.5852655
• Molar Refractivity: 59.9442 cm^3
• Polarizability: 23.394537 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true