2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 59606
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c1(nc2c(s1)cc(C(=O)O)cc2)n1c(ccc1C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)sc(n2)n1c(C)ccc1C
• InChI: InChI=1S/C14H12N2O2S/c1-8-3-4-9(2)16(8)14-15-11-6-5-10(13(17)18)7-12(11)19-14/h3-7H,1-2H3,(H,17,18)
• InChIKey: NZYHJAIQZLJSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzo[d]thiazole-6-carboxylic acid; 2-(2,5-Dimethyl-1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD08741871
• PubChem SID: 162064369
• PubChem CID: 16394903

CALCULATED PROPERTIES

• Acid pKa: 3.8661876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1996529
• LogD (pH = 7.4): -0.45973232
• Log P: 2.842
• Molar Refractivity: 83.91 cm^3
• Polarizability: 28.792727 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