1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 86102
• Molecular Formular: C15H16N2O2S2
• Molecular Mass: 320.42974
• Monoisotopic Mass: 320.06531976
• SMILES: s1c(nc(c1C(=O)/C=C/c1cccs1)C)N1CCOCC1
• Canonical SMILES: O=C(c1sc(nc1C)N1CCOCC1)/C=C/c1cccs1
• InChI: InChI=1S/C15H16N2O2S2/c1-11-14(13(18)5-4-12-3-2-10-20-12)21-15(16-11)17-6-8-19-9-7-17/h2-5,10H,6-9H2,1H3
• InChIKey: RRYIHNJBQLAGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(4-methyl-2-morpholino-1,3-thiazol-5-yl)-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00209095
• PubChem SID: 162073218
• PubChem CID: 5712482

CALCULATED PROPERTIES

• Acid pKa: 14.719189
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.299567
• LogD (pH = 7.4): 3.299602
• Log P: 3.2996025
• Molar Refractivity: 86.3273 cm^3
• Polarizability: 32.04535 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true