ethyl 2-{2-[(phenoxycarbonyl)amino]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 254122
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)Oc1ccccc1
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C14H14N2O4S/c1-2-19-12(17)8-10-9-21-13(15-10)16-14(18)20-11-6-4-3-5-7-11/h3-7,9H,2,8H2,1H3,(H,15,16,18)
• InChIKey: LQWHMTGCIINSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(phenoxycarbonyl)amino]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: ethyl 2-{2-[(phenoxycarbonyl)amino]-1,3-thiazol-4-yl}acetate
• Synonyms: ethyl {2-[(phenoxycarbonyl)amino]-1,3-thiazol-4-yl}acetate

Database IDs

• MDL Number: MFCD01832951
• PubChem SID: 164310032
• PubChem CID: 4524656

CALCULATED PROPERTIES

• Acid pKa: 12.04265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3575327
• LogD (pH = 7.4): 3.3575397
• Log P: 3.3575492
• Molar Refractivity: 77.4572 cm^3
• Polarizability: 29.637375 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.548

Product Information

• Purity: 95%