3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate

• ChemBase ID: 181717
• Molecular Formular: C18H17NO4S
• Molecular Mass: 343.39688
• Monoisotopic Mass: 343.08782903
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
• InChIKey: FVMKJEVPLWCLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl acetate

Database IDs

• PubChem SID: 164237627
• PubChem CID: 740769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5150952
• LogD (pH = 7.4): 3.515096
• Log P: 3.515096
• Molar Refractivity: 90.3929 cm^3
• Polarizability: 34.723576 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds