2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 232063
• Molecular Formular: C11H8N2O4S2
• Molecular Mass: 296.32222
• Monoisotopic Mass: 295.99254875
• SMILES: c1(c(Sc2nc(cs2)C)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: Cc1csc(n1)Sc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O4S2/c1-6-5-18-11(12-6)19-9-3-2-7(13(16)17)4-8(9)10(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: SCXAUDOXQHFBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
• Synonyms: 2-(4-Methyl-thiazol-2-ylsulfanyl)-5-nitro-benzoic acid

Database IDs

• MDL Number: MFCD03988219
• PubChem SID: 164287973
• PubChem CID: 2433196

CALCULATED PROPERTIES

• Acid pKa: 2.863455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6367737
• LogD (pH = 7.4): -0.25594333
• Log P: 3.104747
• Molar Refractivity: 72.5962 cm^3
• Polarizability: 26.8742 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%