2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 264607
• Molecular Formular: C9H6ClNO2S2
• Molecular Mass: 259.73244
• Monoisotopic Mass: 258.95284812
• SMILES: c1(sc(nc1C)c1sc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(s1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C9H6ClNO2S2/c1-4-7(9(12)13)15-8(11-4)5-2-3-6(10)14-5/h2-3H,1H3,(H,12,13)
• InChIKey: OFMVDFXUDAXHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11104838
• PubChem SID: 164320517
• PubChem CID: 43155315

CALCULATED PROPERTIES

• Acid pKa: 3.0570786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7138679
• LogD (pH = 7.4): -0.34219947
• Log P: 3.12539
• Molar Refractivity: 68.8544 cm^3
• Polarizability: 23.244362 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%