2-[2-phenyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 122803
• Molecular Formular: C15H11NO2S2
• Molecular Mass: 301.38334
• Monoisotopic Mass: 301.0231206
• SMILES: n1c(c(sc1c1ccccc1)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1cccs1)c1ccccc1
• InChI: InChI=1S/C15H11NO2S2/c17-13(18)9-12-14(11-7-4-8-19-11)16-15(20-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
• InChIKey: CDQHUGOFVVCKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-phenyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-phenyl-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: 2-(2-phenyl-4-(thiophen-2-yl)thiazol-5-yl)acetic acid; (2-Phenyl-4-thiophen-2-yl-thiazol-5-yl)-acetic acid

Database IDs

• CAS Number: 23821-62-7
• MDL Number: MFCD00705121
• PubChem SID: 162217156
• PubChem CID: 723168

CALCULATED PROPERTIES

• Acid pKa: 4.7465467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4137416
• LogD (pH = 7.4): 1.6368827
• Log P: 4.2372203
• Molar Refractivity: 89.1138 cm^3
• Polarizability: 32.186783 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%