2-[2-(thiophen-2-yl)acetamido]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117322
• Molecular Formular: C10H8N2O3S2
• Molecular Mass: 268.31212
• Monoisotopic Mass: 267.99763413
• SMILES: c1(nc(NC(=O)Cc2sccc2)sc1)C(=O)O
• Canonical SMILES: O=C(Cc1cccs1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C10H8N2O3S2/c13-8(4-6-2-1-3-16-6)12-10-11-7(5-17-10)9(14)15/h1-3,5H,4H2,(H,14,15)(H,11,12,13)
• InChIKey: QNDUNSBOAOWQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-yl)acetamido]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(thiophen-2-yl)acetamido]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(2-Thienylacetyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11564884
• PubChem SID: 162102424
• PubChem CID: 28858104

CALCULATED PROPERTIES

• Acid pKa: 3.1607838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.030602494
• LogD (pH = 7.4): -1.1076308
• Log P: 2.3446534
• Molar Refractivity: 64.0987 cm^3
• Polarizability: 23.793228 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.698

Product Information

• Purity: 95+%