methyl 2-methyl-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 115149
• Molecular Formular: C11H9NO3S2
• Molecular Mass: 267.32406
• Monoisotopic Mass: 267.00238515
• SMILES: c1(c(nc(s1)C)C(=O)OC)C(=O)c1sccc1
• Canonical SMILES: COC(=O)c1nc(sc1C(=O)c1cccs1)C
• InChI: InChI=1S/C11H9NO3S2/c1-6-12-8(11(14)15-2)10(17-6)9(13)7-4-3-5-16-7/h3-5H,1-2H3
• InChIKey: ZUEWIAKNXSNGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-methyl-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylate
• Synonyms: methyl 2-methyl-5-(2-thienylcarbonyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD16652867
• PubChem SID: 162100235
• PubChem CID: 33676579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.449104
• LogD (pH = 7.4): 2.4491045
• Log P: 2.4491045
• Molar Refractivity: 64.6099 cm^3
• Polarizability: 24.767447 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.471

Product Information

• Purity: 95+%