ethyl 4-(3-fluorophenyl)-2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 94504
• Molecular Formular: C16H18FN3O2S
• Molecular Mass: 335.3964232
• Monoisotopic Mass: 335.11037605
• SMILES: s1c(nc(c1C(=O)OCC)c1cccc(c1)F)N1CCNCC1
• Canonical SMILES: CCOC(=O)c1sc(nc1c1cccc(c1)F)N1CCNCC1
• InChI: InChI=1S/C16H18FN3O2S/c1-2-22-15(21)14-13(11-4-3-5-12(17)10-11)19-16(23-14)20-8-6-18-7-9-20/h3-5,10,18H,2,6-9H2,1H3
• InChIKey: LFTBELSKZHZNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-fluorophenyl)-2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-(3-fluorophenyl)-2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-(3-fluorophenyl)-2-piperazin-1-yl-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD08458040
• PubChem SID: 162081158
• PubChem CID: 26985175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6718952
• LogD (pH = 7.4): 2.3007526
• Log P: 3.556906
• Molar Refractivity: 87.4623 cm^3
• Polarizability: 34.31447 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true