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

• ChemBase ID: 180899
• Molecular Formular: C18H19NO3S
• Molecular Mass: 329.41336
• Monoisotopic Mass: 329.10856447
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCCCC)O
• Canonical SMILES: CCCCCc1cc2c(cc1O)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C18H19NO3S/c1-3-4-5-6-12-7-13-16(8-15(12)20)22-9-14(17(13)21)18-19-11(2)10-23-18/h7-10,20H,3-6H2,1-2H3
• InChIKey: CWZXOOMHRFLNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-6-pentyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-6-pentylchromen-4-one

Database IDs

• PubChem SID: 164236809
• PubChem CID: 5571121

CALCULATED PROPERTIES

• Log P: 4.493407
• Molar Refractivity: 90.4434 cm^3
• Polarizability: 34.555767 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.678894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.465746
• LogD (pH = 7.4): 3.7118413

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds