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

• ChemBase ID: 60027
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: c1(nc2c(s1)cc(C(=O)N[C@H](C(=O)O)C)cc2)n1cccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccc2c(c1)sc(n2)n1cccc1)C
• InChI: InChI=1S/C15H13N3O3S/c1-9(14(20)21)16-13(19)10-4-5-11-12(8-10)22-15(17-11)18-6-2-3-7-18/h2-9H,1H3,(H,16,19)(H,20,21)/t9-/m0/s1
• InChIKey: NFGKCJLLNFNGHY-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15730893
• PubChem SID: 162025768
• PubChem CID: 42234755

CALCULATED PROPERTIES

• Acid pKa: 4.0007877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75927824
• LogD (pH = 7.4): -0.94596094
• Log P: 2.274
• Molar Refractivity: 90.908 cm^3
• Polarizability: 31.835226 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