2-[(1,3-benzothiazol-2-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 10817
• Molecular Formular: C12H14N2O2S2
• Molecular Mass: 282.38176
• Monoisotopic Mass: 282.0496697
• SMILES: c1(nc2c(s1)cccc2)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H14N2O2S2/c1-17-7-6-9(11(15)16)14-12-13-8-4-2-3-5-10(8)18-12/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: WQBVDLYLCFPUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(Benzothiazol-2-ylamino)-4-methylsulfanylbutyric acid

Database IDs

• MDL Number: MFCD00649555
• PubChem SID: 160974124
• PubChem CID: 651739

CALCULATED PROPERTIES

• Acid pKa: 4.65131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9963446
• LogD (pH = 7.4): 0.228991
• Log P: 2.7619653
• Molar Refractivity: 74.463 cm^3
• Polarizability: 29.533316 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false