3-(dimethyl-1,3-thiazol-5-yl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 181059
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(c2c(nc(s2)C)C)c(=O)c2c(oc1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1sc(nc1C)C
• InChI: InChI=1S/C14H11NO3S/c1-7-14(19-8(2)15-7)11-6-18-12-5-9(16)3-4-10(12)13(11)17/h3-6,16H,1-2H3
• InChIKey: GHKXCLPWBGXFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,3-thiazol-5-yl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(dimethyl-1,3-thiazol-5-yl)-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164236969
• PubChem CID: 5420790

CALCULATED PROPERTIES

• Acid pKa: 6.4590893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0347216
• LogD (pH = 7.4): 1.1173029
• Log P: 2.0796702
• Molar Refractivity: 71.7458 cm^3
• Polarizability: 27.210169 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds