8-methoxy-3-(2-methyl-1,3-thiazol-4-yl)-2H-chromen-2-one

• ChemBase ID: 221337
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c1(c(=O)oc2c(c1)cccc2OC)c1nc(sc1)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1csc(n1)C
• InChI: InChI=1S/C14H11NO3S/c1-8-15-11(7-19-8)10-6-9-4-3-5-12(17-2)13(9)18-14(10)16/h3-7H,1-2H3
• InChIKey: RYBJCTPQEWCHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-(2-methyl-1,3-thiazol-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 8-methoxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one

Database IDs

• PubChem SID: 164277247
• PubChem CID: 801176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4614813
• LogD (pH = 7.4): 2.461484
• Log P: 2.461484
• Molar Refractivity: 71.741 cm^3
• Polarizability: 27.446213 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds