methyl 3-[2-(thiophene-2-amido)-1,3-thiazol-4-yl]propanoate

• ChemBase ID: 117467
• Molecular Formular: C12H12N2O3S2
• Molecular Mass: 296.36528
• Monoisotopic Mass: 296.02893425
• SMILES: c1(NC(=O)c2sccc2)nc(cs1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1csc(n1)NC(=O)c1cccs1
• InChI: InChI=1S/C12H12N2O3S2/c1-17-10(15)5-4-8-7-19-12(13-8)14-11(16)9-3-2-6-18-9/h2-3,6-7H,4-5H2,1H3,(H,13,14,16)
• InChIKey: SOPUVXKGFOYMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653157
• PubChem SID: 162091094
• PubChem CID: 33679691

CALCULATED PROPERTIES

• Acid pKa: 8.4477005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4227161
• LogD (pH = 7.4): 2.3878498
• Log P: 2.4231818
• Molar Refractivity: 73.417 cm^3
• Polarizability: 27.664534 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.05

Product Information

• Purity: 95+%