ethyl 4-phenyl-2-sulfanyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 36726
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: c1(sc(nc1c1ccccc1)S)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccccc1)S
• InChI: InChI=1S/C12H11NO2S2/c1-2-15-11(14)10-9(13-12(16)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,16)
• InChIKey: QFSCMRZQAUGMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenyl-2-sulfanyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-phenyl-2-sulfanyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-mercapto-4-phenyl-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD12027992
• PubChem SID: 161000033
• PubChem CID: 13441326

CALCULATED PROPERTIES

• Acid pKa: 7.2988067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9287066
• LogD (pH = 7.4): 3.6008036
• Log P: 3.9352958
• Molar Refractivity: 70.0717 cm^3
• Polarizability: 28.410257 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false