ethyl 5-hydroxy-7-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromene-2-carboxylate

• ChemBase ID: 182096
• Molecular Formular: C16H13NO5S
• Molecular Mass: 331.34312
• Monoisotopic Mass: 331.05144352
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)C)O)C(=O)OCC)c1ncsc1
• Canonical SMILES: CCOC(=O)c1oc2cc(C)cc(c2c(=O)c1c1cscn1)O
• InChI: InChI=1S/C16H13NO5S/c1-3-21-16(20)15-12(9-6-23-7-17-9)14(19)13-10(18)4-8(2)5-11(13)22-15/h4-7,18H,3H2,1-2H3
• InChIKey: AVKSBMOKZPDESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-7-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-7-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromene-2-carboxylate

Database IDs

• PubChem SID: 164238006
• PubChem CID: 5420818

CALCULATED PROPERTIES

• Acid pKa: 8.641199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6054177
• LogD (pH = 7.4): 3.5816848
• Log P: 3.6057293
• Molar Refractivity: 84.4217 cm^3
• Polarizability: 31.810362 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds