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

• ChemBase ID: 182702
• Molecular Formular: C13H9NO3S
• Molecular Mass: 259.28046
• Monoisotopic Mass: 259.03031415
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ncsc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1cscn1)C
• InChI: InChI=1S/C13H9NO3S/c1-7-12(10-5-18-6-14-10)13(16)9-3-2-8(15)4-11(9)17-7/h2-6,15H,1H3
• InChIKey: VDUYGHUXKAQBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238612
• PubChem CID: 5420834

CALCULATED PROPERTIES

• Acid pKa: 6.44059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2339244
• LogD (pH = 7.4): 1.3028786
• Log P: 2.2807188
• Molar Refractivity: 68.3766 cm^3
• Polarizability: 25.534958 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