2-(N-methyl4-methyl-1,3-thiazole-5-amido)benzoic acid

• ChemBase ID: 245466
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: c1(C(=O)N(c2c(C(=O)O)cccc2)C)c(ncs1)C
• Canonical SMILES: CN(C(=O)c1scnc1C)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H12N2O3S/c1-8-11(19-7-14-8)12(16)15(2)10-6-4-3-5-9(10)13(17)18/h3-7H,1-2H3,(H,17,18)
• InChIKey: XDVOQRZJLGDTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-methyl-1,3-thiazole-5-amido)benzoic acid
• IUPAC Traditional name: 2-(N-methyl4-methyl-1,3-thiazole-5-amido)benzoic acid
• Synonyms: 2-(N-methyl4-methyl-1,3-thiazole-5-amido)benzoic acid

Database IDs

• MDL Number: MFCD09804472
• PubChem SID: 164301376
• PubChem CID: 18072296

CALCULATED PROPERTIES

• Acid pKa: 3.5182195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4655997
• LogD (pH = 7.4): -1.8607452
• Log P: 1.509382
• Molar Refractivity: 71.5476 cm^3
• Polarizability: 26.733011 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.796

Product Information

• Purity: 95%