2-[2-(thiophene-2-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115705
• Molecular Formular: C10H8N2O3S2
• Molecular Mass: 268.31212
• Monoisotopic Mass: 267.99763413
• SMILES: c1(NC(=O)c2sccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1cccs1
• InChI: InChI=1S/C10H8N2O3S2/c13-8(14)4-6-5-17-10(11-6)12-9(15)7-2-1-3-16-7/h1-3,5H,4H2,(H,13,14)(H,11,12,15)
• InChIKey: COFSNHOVGDBKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophene-2-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(thiophene-2-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(2-thienylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid; {2-[(thien-2-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD00832128
• PubChem SID: 162100443
• PubChem CID: 676683

CALCULATED PROPERTIES

• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.295019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15644522
• LogD (pH = 7.4): -1.117666
• Log P: 2.3446534
• Molar Refractivity: 64.0987 cm^3
• Polarizability: 23.79402 Å^3

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Partition Coefficient: 0.698
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%; 95+%