7-methoxy-3-(1,3-thiazol-4-yl)-4H-chromen-4-one

• ChemBase ID: 182134
• Molecular Formular: C13H9NO3S
• Molecular Mass: 259.28046
• Monoisotopic Mass: 259.03031415
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)c1ncsc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1cscn1
• InChI: InChI=1S/C13H9NO3S/c1-16-8-2-3-9-12(4-8)17-5-10(13(9)15)11-6-18-7-14-11/h2-7H,1H3
• InChIKey: RPTAHDQMQBGHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238044
• PubChem CID: 740752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2245398
• LogD (pH = 7.4): 2.2245402
• Log P: 2.2245402
• Molar Refractivity: 67.0398 cm^3
• Polarizability: 25.604193 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds