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

• ChemBase ID: 232030
• Molecular Formular: C11H8N2O4S2
• Molecular Mass: 296.32222
• Monoisotopic Mass: 295.99254875
• SMILES: c1([N+](=O)[O-])c(Sc2nc(cs2)C)ccc(c1)C(=O)O
• Canonical SMILES: Cc1csc(n1)Sc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C11H8N2O4S2/c1-6-5-18-11(12-6)19-9-3-2-7(10(14)15)4-8(9)13(16)17/h2-5H,1H3,(H,14,15)
• InChIKey: XTDFJOXOUFCPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987307
• PubChem SID: 164287940
• PubChem CID: 2393300

CALCULATED PROPERTIES

• Acid pKa: 3.6656659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4001926
• LogD (pH = 7.4): -0.08571484
• Log P: 3.2339754
• Molar Refractivity: 72.5962 cm^3
• Polarizability: 26.877838 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 210°C
• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%