2-{[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]formamido}acetic acid

• ChemBase ID: 60028
• Molecular Formular: C14H11N3O3S
• Molecular Mass: 301.32044
• Monoisotopic Mass: 301.05211223
• SMILES: c1(nc2c(s1)cc(C(=O)NCC(=O)O)cc2)n1cccc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc2c(c1)sc(n2)n1cccc1
• InChI: InChI=1S/C14H11N3O3S/c18-12(19)8-15-13(20)9-3-4-10-11(7-9)21-14(16-10)17-5-1-2-6-17/h1-7H,8H2,(H,15,20)(H,18,19)
• InChIKey: YPPNHSVIBIHTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-pyrrol-1-yl)-1,3-benzothiazol-6-yl]formamido}acetic acid
• IUPAC Traditional name: {[2-(pyrrol-1-yl)-1,3-benzothiazol-6-yl]formamido}acetic acid
• Synonyms: N-{[2-(1H-Pyrrol-1-yl)-1,3-benzothiazol-6-yl]-carbonyl}glycine

Database IDs

• MDL Number: MFCD09851398
• PubChem SID: 162025769
• PubChem CID: 17596091

CALCULATED PROPERTIES

• Acid pKa: 3.951549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17350668
• LogD (pH = 7.4): -1.5155293
• Log P: 1.7365
• Molar Refractivity: 86.4141 cm^3
• Polarizability: 30.001587 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false