ethyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylate

• ChemBase ID: 117803
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: c12nc(sc2CCC1C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)C1CCc2c1nc(s2)NC(=O)CCl
• InChI: InChI=1S/C11H13ClN2O3S/c1-2-17-10(16)6-3-4-7-9(6)14-11(18-7)13-8(15)5-12/h6H,2-5H2,1H3,(H,13,14,15)
• InChIKey: VHAPLFSVLUTQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylate
• Synonyms: ethyl 2-[(chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD16653300
• PubChem SID: 162089707
• PubChem CID: 49657903

CALCULATED PROPERTIES

• Acid pKa: 10.587363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.342761
• LogD (pH = 7.4): 2.3424966
• Log P: 2.3427646
• Molar Refractivity: 68.5608 cm^3
• Polarizability: 26.101858 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.461

Product Information

• Purity: 95+%