7-methoxy-3-(4-methyl-1,3-thiazol-2-yl)-6-propyl-4H-chromen-4-one

• ChemBase ID: 183712
• Molecular Formular: C17H17NO3S
• Molecular Mass: 315.38678
• Monoisotopic Mass: 315.09291441
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCC)OC
• Canonical SMILES: CCCc1cc2c(cc1OC)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C17H17NO3S/c1-4-5-11-6-12-15(7-14(11)20-3)21-8-13(16(12)19)17-18-10(2)9-22-17/h6-9H,4-5H2,1-3H3
• InChIKey: CTKOSTNRILVCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(4-methyl-1,3-thiazol-2-yl)-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-3-(4-methyl-1,3-thiazol-2-yl)-6-propylchromen-4-one

Database IDs

• PubChem SID: 164239622
• PubChem CID: 740770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.750163
• LogD (pH = 7.4): 3.7501636
• Log P: 3.7501636
• Molar Refractivity: 85.7237 cm^3
• Polarizability: 32.789204 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds