3-(4-methyl-1,3-thiazol-2-yl)-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 192206
• Molecular Formular: C18H11NO5S
• Molecular Mass: 353.34864
• Monoisotopic Mass: 353.03579346
• SMILES: c1(c2nc(cs2)C)c(=O)oc2c(c1)ccc(c2)OC(=O)c1occc1
• Canonical SMILES: Cc1csc(n1)c1cc2ccc(cc2oc1=O)OC(=O)c1ccco1
• InChI: InChI=1S/C18H11NO5S/c1-10-9-25-16(19-10)13-7-11-4-5-12(8-15(11)24-17(13)20)23-18(21)14-3-2-6-22-14/h2-9H,1H3
• InChIKey: SOPBNKAOFRYIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-2-yl)-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-2-yl)-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164248116
• PubChem CID: 1427305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3408368
• LogD (pH = 7.4): 3.3408372
• Log P: 3.3408372
• Molar Refractivity: 89.4716 cm^3
• Polarizability: 34.010143 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds