2-{2-[2-chloro-5-(methylsulfanyl)benzamido]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 274155
• Molecular Formular: C13H11ClN2O3S2
• Molecular Mass: 342.82104
• Monoisotopic Mass: 341.9899619
• SMILES: c1(NC(=O)c2c(ccc(c2)SC)Cl)nc(CC(=O)O)cs1
• Canonical SMILES: CSc1ccc(c(c1)C(=O)Nc1scc(n1)CC(=O)O)Cl
• InChI: InChI=1S/C13H11ClN2O3S2/c1-20-8-2-3-10(14)9(5-8)12(19)16-13-15-7(6-21-13)4-11(17)18/h2-3,5-6H,4H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: GGDLKMAKIHYVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-chloro-5-(methylsulfanyl)benzamido]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[2-chloro-5-(methylsulfanyl)benzamido]-1,3-thiazol-4-yl}acetic acid
• Synonyms: 2-(2-{[2-chloro-5-(methylsulfanyl)benzene]amido}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD13633222
• PubChem SID: 164330065
• PubChem CID: 43242178

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6182835
• LogD (pH = 7.4): 0.2602504
• Log P: 3.664034
• Molar Refractivity: 84.7725 cm^3
• Polarizability: 31.82672 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4439542
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%