2-{2-[2-(thiophen-2-yl)acetamido]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115753
• Molecular Formular: C11H10N2O3S2
• Molecular Mass: 282.3387
• Monoisotopic Mass: 282.01328419
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C11H10N2O3S2/c14-9(5-8-2-1-3-17-8)13-11-12-7(6-18-11)4-10(15)16/h1-3,6H,4-5H2,(H,15,16)(H,12,13,14)
• InChIKey: VNZWCTBPGFRYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(thiophen-2-yl)acetamido]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[2-(thiophen-2-yl)acetamido]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(thien-2-ylacetyl)amino]-1,3-thiazol-4-yl}acetic acid; {2-[(2-Thienylacetyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD02043420
• PubChem SID: 162100439
• PubChem CID: 16781516

CALCULATED PROPERTIES

• Acid pKa: 3.718454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5437555
• LogD (pH = 7.4): -0.97336113
• Log P: 2.3248188
• Molar Refractivity: 68.1501 cm^3
• Polarizability: 25.611956 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Partition Coefficient: 0.786
• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%; 95+%