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

• ChemBase ID: 115894
• Molecular Formular: C10H8N2O3S2
• Molecular Mass: 268.31212
• Monoisotopic Mass: 267.99763413
• SMILES: c1(NC(=O)c2cscc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1cscc1
• InChI: InChI=1S/C10H8N2O3S2/c13-8(14)3-7-5-17-10(11-7)12-9(15)6-1-2-16-4-6/h1-2,4-5H,3H2,(H,13,14)(H,11,12,15)
• InChIKey: KTSYHMVHWVJKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044861
• PubChem SID: 162100765
• PubChem CID: 16772540

CALCULATED PROPERTIES

• Acid pKa: 3.355149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08153955
• LogD (pH = 7.4): -1.2114903
• Log P: 2.212214
• Molar Refractivity: 64.3146 cm^3
• Polarizability: 23.790207 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.079

Product Information

• Purity: 95%