2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 60029
• Molecular Formular: C12H8N2O2S
• Molecular Mass: 244.26912
• Monoisotopic Mass: 244.03064851
• SMILES: c1(nc2c(s1)cc(C(=O)O)cc2)n1cccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)sc(n2)n1cccc1
• InChI: InChI=1S/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16)
• InChIKey: DPZMSPMBTFFIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(1H-Pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid; 2-(1H-pyrrol-1-yl)benzo[d]thiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD01764668
• PubChem SID: 162025770
• PubChem CID: 2728386

CALCULATED PROPERTIES

• Acid pKa: 3.8662715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1706715
• LogD (pH = 7.4): -0.48872033
• Log P: 2.813
• Molar Refractivity: 73.6106 cm^3
• Polarizability: 25.268639 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false