2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 11211
• Molecular Formular: C9H8N2O2S2
• Molecular Mass: 240.30202
• Monoisotopic Mass: 240.00271951
• SMILES: c1(nc2c(s1)cc(N)cc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C9H8N2O2S2/c10-5-1-2-6-7(3-5)15-9(11-6)14-4-8(12)13/h1-3H,4,10H2,(H,12,13)
• InChIKey: VXVTVIBHOKJWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
• Synonyms: (6-Amino-benzothiazol-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 25801-92-7
• MDL Number: MFCD01074818
• PubChem SID: 160974518
• PubChem CID: 839500

CALCULATED PROPERTIES

• Acid pKa: 4.34358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49701685
• LogD (pH = 7.4): -1.2278249
• Log P: 1.5012734
• Molar Refractivity: 60.2935 cm^3
• Polarizability: 24.039715 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false