3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

• ChemBase ID: 114524
• Molecular Formular: C13H9N3O4S
• Molecular Mass: 303.29326
• Monoisotopic Mass: 303.03137678
• SMILES: c12n(c(c(s1)C(=O)O)C)cc(n2)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cn2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C13H9N3O4S/c1-7-11(12(17)18)21-13-14-10(6-15(7)13)8-3-2-4-9(5-8)16(19)20/h2-6H,1H3,(H,17,18)
• InChIKey: JILFXSWJWKBMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• Synonyms: 3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11221801
• PubChem SID: 162100217
• PubChem CID: 71299803

CALCULATED PROPERTIES

• Acid pKa: 2.8196895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13268174
• LogD (pH = 7.4): -1.0324018
• Log P: 1.8169869
• Molar Refractivity: 87.7913 cm^3
• Polarizability: 28.975405 Å^3
• Polar Surface Area: 100.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.821

Product Information

• Purity: 95+%